(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide

C161H290N36O28 — CID 155534651

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
InChIInChI=1S/C161H290N36O28/c1-92(2)78-106(169)135(199)171-107(50-29-36-64-162)155(219)192-72-44-58-128(192)149(213)185-121(86-100(17)18)142(206)180-116(81-95(7)8)137(201)173-109(52-31-38-66-164)157(221)194-74-46-60-130(194)151(215)187-123(88-102(21)22)144(208)182-118(83-97(11)12)139(203)175-111(54-33-40-68-166)159(223)196-76-48-62-132(196)153(217)189-125(90-104(25)26)146(210)184-120(85-99(15)16)141(205)177-113(56-35-42-70-168)161(225)197-77-49-63-133(197)154(218)190-126(91-105(27)28)147(211)183-119(84-98(13)14)140(204)176-112(55-34-41-69-167)160(224)195-75-47-61-131(195)152(216)188-124(89-103(23)24)145(209)181-117(82-96(9)10)138(202)174-110(53-32-39-67-165)158(222)193-73-45-59-129(193)150(214)186-122(87-101(19)20)143(207)179-115(80-94(5)6)136(200)172-108(51-30-37-65-163)156(220)191-71-43-57-127(191)148(212)178-114(134(170)198)79-93(3)4/h92-133H,29-91,162-169H2,1-28H3,(H2,170,198)(H,171,199)(H,172,200)(H,173,201)(H,174,202)(H,175,203)(H,176,204)(H,177,205)(H,178,212)(H,179,207)(H,180,206)(H,181,209)(H,182,208)(H,183,211)(H,184,210)(H,185,213)(H,186,214)(H,187,215)(H,188,216)(H,189,217)(H,190,218)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1
InChIKeySTDWKOOKJFOAMT-JVVFPCCPSA-N
MW3178.31 g/mol
LogP3.98
Rot. Bonds104

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 155534651) has the molecular formula C161H290N36O28 and a molecular weight of 3178.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID155534651
Molecular FormulaC161H290N36O28
Molecular Weight3178.31 g/mol
Exact Mass3176.24
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
InChIInChI=1S/C161H290N36O28/c1-92(2)78-106(169)135(199)171-107(50-29-36-64-162)155(219)192-72-44-58-128(192)149(213)185-121(86-100(17)18)142(206)180-116(81-95(7)8)137(201)173-109(52-31-38-66-164)157(221)194-74-46-60-130(194)151(215)187-123(88-102(21)22)144(208)182-118(83-97(11)12)139(203)175-111(54-33-40-68-166)159(223)196-76-48-62-132(196)153(217)189-125(90-104(25)26)146(210)184-120(85-99(15)16)141(205)177-113(56-35-42-70-168)161(225)197-77-49-63-133(197)154(218)190-126(91-105(27)28)147(211)183-119(84-98(13)14)140(204)176-112(55-34-41-69-167)160(224)195-75-47-61-131(195)152(216)188-124(89-103(23)24)145(209)181-117(82-96(9)10)138(202)174-110(53-32-39-67-165)158(222)193-73-45-59-129(193)150(214)186-122(87-101(19)20)143(207)179-115(80-94(5)6)136(200)172-108(51-30-37-65-163)156(220)191-71-43-57-127(191)148(212)178-114(134(170)198)79-93(3)4/h92-133H,29-91,162-169H2,1-28H3,(H2,170,198)(H,171,199)(H,172,200)(H,173,201)(H,174,202)(H,175,203)(H,176,204)(H,177,205)(H,178,212)(H,179,207)(H,180,206)(H,181,209)(H,182,208)(H,183,211)(H,184,210)(H,185,213)(H,186,214)(H,187,215)(H,188,216)(H,189,217)(H,190,218)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1
InChIKeySTDWKOOKJFOAMT-JVVFPCCPSA-N
XLogP3.98
TPSA975.42 Ų
H-Bond Donors29
H-Bond Acceptors36
Rotatable Bonds104
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003178.31
LogP ≤ 53.98
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1036

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide (CID 155534651) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is STDWKOOKJFOAMT-JVVFPCCPSA-N. The full InChI is InChI=1S/C161H290N36O28/c1-92(2)78-106(169)135(199)171-107(50-29-36-64-162)155(219)192-72-44-58-128(192)149(213)185-121(86-100(17)18)142(206)180-116(81-95(7)8)137(201)173-109(52-31-38-66-164)157(221)194-74-46-60-130(194)151(215)187-123(88-102(21)22)144(208)182-118(83-97(11)12)139(203)175-111(54-33-40-68-166)159(223)196-76-48-62-132(196)153(217)189-125(90-104(25)26)146(210)184-120(85-99(15)16)141(205)177-113(56-35-42-70-168)161(225)197-77-49-63-133(197)154(218)190-126(91-105(27)28)147(211)183-119(84-98(13)14)140(204)176-112(55-34-41-69-167)160(224)195-75-47-61-131(195)152(216)188-124(89-103(23)24)145(209)181-117(82-96(9)10)138(202)174-110(53-32-39-67-165)158(222)193-73-45-59-129(193)150(214)186-122(87-101(19)20)143(207)179-115(80-94(5)6)136(200)172-108(51-30-37-65-163)156(220)191-71-43-57-127(191)148(212)178-114(134(170)198)79-93(3)4/h92-133H,29-91,162-169H2,1-28H3,(H2,170,198)(H,171,199)(H,172,200)(H,173,201)(H,174,202)(H,175,203)(H,176,204)(H,177,205)(H,178,212)(H,179,207)(H,180,206)(H,181,209)(H,182,208)(H,183,211)(H,184,210)(H,185,213)(H,186,214)(H,187,215)(H,188,216)(H,189,217)(H,190,218)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 3178.31 g/mol, XLogP of 3.98, 104 rotatable bonds, 29 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155534651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).