(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid

C141H218N20O32 — CID 162029994

IUPAC(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn1nnc2c1CC[C@@H]1C(COC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N[C@@H](CO[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)[C@H](C)CCCCCCCCCCCCCC)cc3)C(C)C)[C@@H]1CC2)Cc1ccccc1)C(=O)C[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCC(=O)O)C(=O)NC(CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C141H218N20O32/c1-11-14-15-16-17-18-19-20-21-22-23-27-41-89(10)126(175)111(84-190-137-129(178)128(177)127(176)120(81-163)193-137)156-140(188)191-82-93-53-56-100(57-54-93)150-130(179)95(49-39-66-149-139(147)187)74-118(169)124(86(6)7)158-141(189)192-83-104-101-58-60-105-112(61-59-102(101)104)161(160-159-105)67-37-35-52-122(172)151-108(70-91-44-30-25-31-45-91)116(167)75-97(69-90-42-28-24-29-43-90)133(182)153-107(51-40-65-148-138(145)146)113(164)72-94(48-38-64-143)131(180)155-110(80-162)117(168)79-103(87(8)12-2)135(184)157-125(88(9)13-3)119(170)76-98(78-121(144)171)134(183)154-109(71-92-46-32-26-33-47-92)115(166)73-96(55-62-123(173)174)132(181)152-106(50-34-36-63-142)114(165)77-99(136(185)186)68-85(4)5/h24-26,28-33,42-47,53-54,56-57,85-89,94-99,101-104,106-111,120,124-129,137,162-163,175-178H,11-23,27,34-41,48-52,55,58-84,142-143H2,1-10H3,(H2,144,171)(H,150,179)(H,151,172)(H,152,181)(H,153,182)(H,154,183)(H,155,180)(H,156,188)(H,157,184)(H,158,189)(H,173,174)(H,185,186)(H4,145,146,148)(H3,147,149,187)/t87-,88-,89+,94+,95?,96+,97?,98-,99+,101+,102-,103-,104?,106?,107-,108-,109-,110-,111-,120?,124+,125-,126+,127-,128-,129?,137-/m0/s1
InChIKeyNESCTIRNEKNMCD-WZDVEONYSA-N
MW2705.40 g/mol
LogP10.28
Rot. Bonds99

About (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid

(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid (PubChem CID 162029994) has the molecular formula C141H218N20O32 and a molecular weight of 2705.40 g/mol. Its IUPAC name is (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid.

Molecular Properties

Compound Name(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid
PubChem CID162029994
Molecular FormulaC141H218N20O32
Molecular Weight2705.40 g/mol
Exact Mass2703.60
IUPAC Name(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn1nnc2c1CC[C@@H]1C(COC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N[C@@H](CO[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)[C@H](C)CCCCCCCCCCCCCC)cc3)C(C)C)[C@@H]1CC2)Cc1ccccc1)C(=O)C[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCC(=O)O)C(=O)NC(CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C141H218N20O32/c1-11-14-15-16-17-18-19-20-21-22-23-27-41-89(10)126(175)111(84-190-137-129(178)128(177)127(176)120(81-163)193-137)156-140(188)191-82-93-53-56-100(57-54-93)150-130(179)95(49-39-66-149-139(147)187)74-118(169)124(86(6)7)158-141(189)192-83-104-101-58-60-105-112(61-59-102(101)104)161(160-159-105)67-37-35-52-122(172)151-108(70-91-44-30-25-31-45-91)116(167)75-97(69-90-42-28-24-29-43-90)133(182)153-107(51-40-65-148-138(145)146)113(164)72-94(48-38-64-143)131(180)155-110(80-162)117(168)79-103(87(8)12-2)135(184)157-125(88(9)13-3)119(170)76-98(78-121(144)171)134(183)154-109(71-92-46-32-26-33-47-92)115(166)73-96(55-62-123(173)174)132(181)152-106(50-34-36-63-142)114(165)77-99(136(185)186)68-85(4)5/h24-26,28-33,42-47,53-54,56-57,85-89,94-99,101-104,106-111,120,124-129,137,162-163,175-178H,11-23,27,34-41,48-52,55,58-84,142-143H2,1-10H3,(H2,144,171)(H,150,179)(H,151,172)(H,152,181)(H,153,182)(H,154,183)(H,155,180)(H,156,188)(H,157,184)(H,158,189)(H,173,174)(H,185,186)(H4,145,146,148)(H3,147,149,187)/t87-,88-,89+,94+,95?,96+,97?,98-,99+,101+,102-,103-,104?,106?,107-,108-,109-,110-,111-,120?,124+,125-,126+,127-,128-,129?,137-/m0/s1
InChIKeyNESCTIRNEKNMCD-WZDVEONYSA-N
XLogP10.28
TPSA857.15 Ų
H-Bond Donors25
H-Bond Acceptors36
Rotatable Bonds99
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002705.40
LogP ≤ 510.28
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid?
The IUPAC name of (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid (CID 162029994) is (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid.
What is the SMILES notation for (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid?
The canonical SMILES for (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn1nnc2c1CC[C@@H]1C(COC(=O)N[C@@H](C(=O)CC(CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N[C@@H](CO[C@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)[C@H](C)CCCCCCCCCCCCCC)cc3)C(C)C)[C@@H]1CC2)Cc1ccccc1)C(=O)C[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCC(=O)O)C(=O)NC(CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid?
The InChIKey is NESCTIRNEKNMCD-WZDVEONYSA-N. The full InChI is InChI=1S/C141H218N20O32/c1-11-14-15-16-17-18-19-20-21-22-23-27-41-89(10)126(175)111(84-190-137-129(178)128(177)127(176)120(81-163)193-137)156-140(188)191-82-93-53-56-100(57-54-93)150-130(179)95(49-39-66-149-139(147)187)74-118(169)124(86(6)7)158-141(189)192-83-104-101-58-60-105-112(61-59-102(101)104)161(160-159-105)67-37-35-52-122(172)151-108(70-91-44-30-25-31-45-91)116(167)75-97(69-90-42-28-24-29-43-90)133(182)153-107(51-40-65-148-138(145)146)113(164)72-94(48-38-64-143)131(180)155-110(80-162)117(168)79-103(87(8)12-2)135(184)157-125(88(9)13-3)119(170)76-98(78-121(144)171)134(183)154-109(71-92-46-32-26-33-47-92)115(166)73-96(55-62-123(173)174)132(181)152-106(50-34-36-63-142)114(165)77-99(136(185)186)68-85(4)5/h24-26,28-33,42-47,53-54,56-57,85-89,94-99,101-104,106-111,120,124-129,137,162-163,175-178H,11-23,27,34-41,48-52,55,58-84,142-143H2,1-10H3,(H2,144,171)(H,150,179)(H,151,172)(H,152,181)(H,153,182)(H,154,183)(H,155,180)(H,156,188)(H,157,184)(H,158,189)(H,173,174)(H,185,186)(H4,145,146,148)(H3,147,149,187)/t87-,88-,89+,94+,95?,96+,97?,98-,99+,101+,102-,103-,104?,106?,107-,108-,109-,110-,111-,120?,124+,125-,126+,127-,128-,129?,137-/m0/s1.
What are the key properties of (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid?
(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid has a molecular weight of 2705.40 g/mol, XLogP of 10.28, 99 rotatable bonds, 25 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid is sourced from PubChem (CID 162029994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).