(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

C102H158N24O18 — CID 91053782

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 91053782) has the molecular formula C102H158N24O18 and a molecular weight of 2008.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 91053782
• Molecular Formula: C102H158N24O18
• Molecular Weight: 2008.54 g/mol
• Exact Mass: 2007.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)C
• InChI: InChI=1S/C102H158N24O18/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-38-84(131)121-89(66(9)128)99(142)123-88(65(8)127)98(141)109-45-32-31-36-77(115-96(139)86(104)64(7)12-2)101(144)125-49-47-124(48-50-125)70-41-44-75-73(55-70)100(143)126(61-113-75)59-85(132)114-76(37-33-46-110-102(105)106)90(133)119-81(54-69-58-108-60-112-69)93(136)117-79(52-67-39-42-71(129)43-40-67)92(135)116-78(51-62(3)4)91(134)120-82(56-83(103)130)94(137)118-80(95(138)122-87(63(5)6)97(140)107-10)53-68-57-111-74-35-30-29-34-72(68)74/h29-30,34-35,39-44,55,57-58,60-66,76-82,86-89,111,127-129H,11-28,31-33,36-38,45-54,56,59,104H2,1-10H3,(H2,103,130)(H,107,140)(H,108,112)(H,109,141)(H,114,132)(H,115,139)(H,116,135)(H,117,136)(H,118,137)(H,119,133)(H,120,134)(H,121,131)(H,122,138)(H,123,142)(H4,105,106,110)/t64-,65+,66+,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-,89-/m0/s1
• InChIKey: UAHWOKYCLIKCDK-ZUZUJAPOSA-N
• XLogP: 3.58
• TPSA: 643.81 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 66
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide (CID 91053782) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)Cn1cnc2ccc(N3CCN(C(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@@H](N)[C@@H](C)CC)CC3)cc2c1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is UAHWOKYCLIKCDK-ZUZUJAPOSA-N. The full InChI is InChI=1S/C102H158N24O18/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-38-84(131)121-89(66(9)128)99(142)123-88(65(8)127)98(141)109-45-32-31-36-77(115-96(139)86(104)64(7)12-2)101(144)125-49-47-124(48-50-125)70-41-44-75-73(55-70)100(143)126(61-113-75)59-85(132)114-76(37-33-46-110-102(105)106)90(133)119-81(54-69-58-108-60-112-69)93(136)117-79(52-67-39-42-71(129)43-40-67)92(135)116-78(51-62(3)4)91(134)120-82(56-83(103)130)94(137)118-80(95(138)122-87(63(5)6)97(140)107-10)53-68-57-111-74-35-30-29-34-72(68)74/h29-30,34-35,39-44,55,57-58,60-66,76-82,86-89,111,127-129H,11-28,31-33,36-38,45-54,56,59,104H2,1-10H3,(H2,103,130)(H,107,140)(H,108,112)(H,109,141)(H,114,132)(H,115,139)(H,116,135)(H,117,136)(H,118,137)(H,119,133)(H,120,134)(H,121,131)(H,122,138)(H,123,142)(H4,105,106,110)/t64-,65+,66+,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-,89-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 2008.54 g/mol, XLogP of 3.58, 66 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[6-[4-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-6-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(icosanoylamino)butanoyl]amino]butanoyl]amino]hexanoyl]piperazin-1-yl]-4-oxoquinazolin-3-yl]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 91053782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).