(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C66H78ClN11O10 — CID 56671675

About (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 56671675) has the molecular formula C66H78ClN11O10 and a molecular weight of 1220.87 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• PubChem CID: 56671675
• Molecular Formula: C66H78ClN11O10
• Molecular Weight: 1220.87 g/mol
• Exact Mass: 1219.56
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C66H78ClN11O10/c1-38(2)57(66(88)76-55(33-40-13-5-4-6-14-40)65(87)78-58(39(3)79)59(70)81)77-61(83)52(19-11-12-30-68)72-64(86)56(36-46-37-71-51-18-10-9-17-49(46)51)75-63(85)54(35-42-23-28-48(80)29-24-42)74-62(84)53(34-41-21-26-47(67)27-22-41)73-60(82)50(69)32-43-20-25-44-15-7-8-16-45(44)31-43/h4-10,13-18,20-29,31,37-39,50,52-58,71,79-80H,11-12,19,30,32-36,68-69H2,1-3H3,(H2,70,81)(H,72,86)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,83)(H,78,87)/t39-,50-,52+,53+,54+,55+,56+,57+,58+/m1/s1
• InChIKey: BQQAFUIHJKWSBW-FODQSGOXSA-N
• XLogP: 3.57
• TPSA: 355.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.87
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 56671675) is (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The InChIKey is BQQAFUIHJKWSBW-FODQSGOXSA-N. The full InChI is InChI=1S/C66H78ClN11O10/c1-38(2)57(66(88)76-55(33-40-13-5-4-6-14-40)65(87)78-58(39(3)79)59(70)81)77-61(83)52(19-11-12-30-68)72-64(86)56(36-46-37-71-51-18-10-9-17-49(46)51)75-63(85)54(35-42-23-28-48(80)29-24-42)74-62(84)53(34-41-21-26-47(67)27-22-41)73-60(82)50(69)32-43-20-25-44-15-7-8-16-45(44)31-43/h4-10,13-18,20-29,31,37-39,50,52-58,71,79-80H,11-12,19,30,32-36,68-69H2,1-3H3,(H2,70,81)(H,72,86)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,83)(H,78,87)/t39-,50-,52+,53+,54+,55+,56+,57+,58+/m1/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 1220.87 g/mol, XLogP of 3.57, 31 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 56671675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).