(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C123H153N27O24 — CID 118727698

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C123H153N27O24/c1-4-7-43-94(115(163)139-103(64-109(154)155)121(169)136-97(112(124)160)55-76-34-16-10-17-35-76)133-118(166)100(58-79-67-127-91-46-28-25-40-88(79)91)130-106(151)49-22-13-31-52-148-70-82(142-145-148)73-172-85-61-86(173-74-83-71-149(146-143-83)53-32-14-23-50-107(152)131-101(59-80-68-128-92-47-29-26-41-89(80)92)119(167)134-95(44-8-5-2)116(164)140-104(65-110(156)157)122(170)137-98(113(125)161)56-77-36-18-11-19-37-77)63-87(62-85)174-75-84-72-150(147-144-84)54-33-15-24-51-108(153)132-102(60-81-69-129-93-48-30-27-42-90(81)93)120(168)135-96(45-9-6-3)117(165)141-105(66-111(158)159)123(171)138-99(114(126)162)57-78-38-20-12-21-39-78/h10-12,16-21,25-30,34-42,46-48,61-63,67-72,94-105,127-129H,4-9,13-15,22-24,31-33,43-45,49-60,64-66,73-75H2,1-3H3,(H2,124,160)(H2,125,161)(H2,126,162)(H,130,151)(H,131,152)(H,132,153)(H,133,166)(H,134,167)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,163)(H,140,164)(H,141,165)(H,154,155)(H,156,157)(H,158,159)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1
InChIKeyWOVMUHOZWIDIQS-RRPKGZBMSA-N
MW2393.74 g/mol
LogP7.05
Rot. Bonds78

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 118727698) has the molecular formula C123H153N27O24 and a molecular weight of 2393.74 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID118727698
Molecular FormulaC123H153N27O24
Molecular Weight2393.74 g/mol
Exact Mass2392.16
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C123H153N27O24/c1-4-7-43-94(115(163)139-103(64-109(154)155)121(169)136-97(112(124)160)55-76-34-16-10-17-35-76)133-118(166)100(58-79-67-127-91-46-28-25-40-88(79)91)130-106(151)49-22-13-31-52-148-70-82(142-145-148)73-172-85-61-86(173-74-83-71-149(146-143-83)53-32-14-23-50-107(152)131-101(59-80-68-128-92-47-29-26-41-89(80)92)119(167)134-95(44-8-5-2)116(164)140-104(65-110(156)157)122(170)137-98(113(125)161)56-77-36-18-11-19-37-77)63-87(62-85)174-75-84-72-150(147-144-84)54-33-15-24-51-108(153)132-102(60-81-69-129-93-48-30-27-42-90(81)93)120(168)135-96(45-9-6-3)117(165)141-105(66-111(158)159)123(171)138-99(114(126)162)57-78-38-20-12-21-39-78/h10-12,16-21,25-30,34-42,46-48,61-63,67-72,94-105,127-129H,4-9,13-15,22-24,31-33,43-45,49-60,64-66,73-75H2,1-3H3,(H2,124,160)(H2,125,161)(H2,126,162)(H,130,151)(H,131,152)(H,132,153)(H,133,166)(H,134,167)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,163)(H,140,164)(H,141,165)(H,154,155)(H,156,157)(H,158,159)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1
InChIKeyWOVMUHOZWIDIQS-RRPKGZBMSA-N
XLogP7.05
TPSA757.56 Ų
H-Bond Donors21
H-Bond Acceptors30
Rotatable Bonds78
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002393.74
LogP ≤ 57.05
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 118727698) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WOVMUHOZWIDIQS-RRPKGZBMSA-N. The full InChI is InChI=1S/C123H153N27O24/c1-4-7-43-94(115(163)139-103(64-109(154)155)121(169)136-97(112(124)160)55-76-34-16-10-17-35-76)133-118(166)100(58-79-67-127-91-46-28-25-40-88(79)91)130-106(151)49-22-13-31-52-148-70-82(142-145-148)73-172-85-61-86(173-74-83-71-149(146-143-83)53-32-14-23-50-107(152)131-101(59-80-68-128-92-47-29-26-41-89(80)92)119(167)134-95(44-8-5-2)116(164)140-104(65-110(156)157)122(170)137-98(113(125)161)56-77-36-18-11-19-37-77)63-87(62-85)174-75-84-72-150(147-144-84)54-33-15-24-51-108(153)132-102(60-81-69-129-93-48-30-27-42-90(81)93)120(168)135-96(45-9-6-3)117(165)141-105(66-111(158)159)123(171)138-99(114(126)162)57-78-38-20-12-21-39-78/h10-12,16-21,25-30,34-42,46-48,61-63,67-72,94-105,127-129H,4-9,13-15,22-24,31-33,43-45,49-60,64-66,73-75H2,1-3H3,(H2,124,160)(H2,125,161)(H2,126,162)(H,130,151)(H,131,152)(H,132,153)(H,133,166)(H,134,167)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,163)(H,140,164)(H,141,165)(H,154,155)(H,156,157)(H,158,159)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2393.74 g/mol, XLogP of 7.05, 78 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[6-[4-[[3,5-bis[[1-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]hexanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118727698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).