(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-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

C115H208N26O20 — CID 155513122

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-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](N)CC(C)C)C(N)=O
InChIInChI=1S/C115H208N26O20/c1-66(2)56-76(121)97(143)123-77(36-21-26-46-116)111(157)138-52-32-42-92(138)107(153)133-87(62-72(13)14)102(148)130-84(59-69(7)8)99(145)125-79(38-23-28-48-118)113(159)140-54-34-44-94(140)109(155)135-89(64-74(17)18)104(150)132-86(61-71(11)12)101(147)127-81(40-25-30-50-120)115(161)141-55-35-45-95(141)110(156)136-90(65-75(19)20)105(151)131-85(60-70(9)10)100(146)126-80(39-24-29-49-119)114(160)139-53-33-43-93(139)108(154)134-88(63-73(15)16)103(149)129-83(58-68(5)6)98(144)124-78(37-22-27-47-117)112(158)137-51-31-41-91(137)106(152)128-82(96(122)142)57-67(3)4/h66-95H,21-65,116-121H2,1-20H3,(H2,122,142)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,152)(H,129,149)(H,130,148)(H,131,151)(H,132,150)(H,133,153)(H,134,154)(H,135,155)(H,136,156)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m0/s1
InChIKeyXOPXSVHVAFNECQ-IAUVMAKJSA-N
MW2275.09 g/mol
LogP2.65
Rot. Bonds74

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-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-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 155513122) has the molecular formula C115H208N26O20 and a molecular weight of 2275.09 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-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-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 CID155513122
Molecular FormulaC115H208N26O20
Molecular Weight2275.09 g/mol
Exact Mass2273.61
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-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](N)CC(C)C)C(N)=O
InChIInChI=1S/C115H208N26O20/c1-66(2)56-76(121)97(143)123-77(36-21-26-46-116)111(157)138-52-32-42-92(138)107(153)133-87(62-72(13)14)102(148)130-84(59-69(7)8)99(145)125-79(38-23-28-48-118)113(159)140-54-34-44-94(140)109(155)135-89(64-74(17)18)104(150)132-86(61-71(11)12)101(147)127-81(40-25-30-50-120)115(161)141-55-35-45-95(141)110(156)136-90(65-75(19)20)105(151)131-85(60-70(9)10)100(146)126-80(39-24-29-49-119)114(160)139-53-33-43-93(139)108(154)134-88(63-73(15)16)103(149)129-83(58-68(5)6)98(144)124-78(37-22-27-47-117)112(158)137-51-31-41-91(137)106(152)128-82(96(122)142)57-67(3)4/h66-95H,21-65,116-121H2,1-20H3,(H2,122,142)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,152)(H,129,149)(H,130,148)(H,131,151)(H,132,150)(H,133,153)(H,134,154)(H,135,155)(H,136,156)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m0/s1
InChIKeyXOPXSVHVAFNECQ-IAUVMAKJSA-N
XLogP2.65
TPSA708.16 Ų
H-Bond Donors21
H-Bond Acceptors26
Rotatable Bonds74
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002275.09
LogP ≤ 52.65
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-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-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-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 155513122) 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-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-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-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](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-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 XOPXSVHVAFNECQ-IAUVMAKJSA-N. The full InChI is InChI=1S/C115H208N26O20/c1-66(2)56-76(121)97(143)123-77(36-21-26-46-116)111(157)138-52-32-42-92(138)107(153)133-87(62-72(13)14)102(148)130-84(59-69(7)8)99(145)125-79(38-23-28-48-118)113(159)140-54-34-44-94(140)109(155)135-89(64-74(17)18)104(150)132-86(61-71(11)12)101(147)127-81(40-25-30-50-120)115(161)141-55-35-45-95(141)110(156)136-90(65-75(19)20)105(151)131-85(60-70(9)10)100(146)126-80(39-24-29-49-119)114(160)139-53-33-43-93(139)108(154)134-88(63-73(15)16)103(149)129-83(58-68(5)6)98(144)124-78(37-22-27-47-117)112(158)137-51-31-41-91(137)106(152)128-82(96(122)142)57-67(3)4/h66-95H,21-65,116-121H2,1-20H3,(H2,122,142)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,152)(H,129,149)(H,130,148)(H,131,151)(H,132,150)(H,133,153)(H,134,154)(H,135,155)(H,136,156)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/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-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-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 2275.09 g/mol, XLogP of 2.65, 74 rotatable bonds, 21 hydrogen bond donors, and 26 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-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 155513122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).