(2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

C49H68N10O10S2 — CID 123808027

About (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (PubChem CID 123808027) has the molecular formula C49H68N10O10S2 and a molecular weight of 1021.28 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• PubChem CID: 123808027
• Molecular Formula: C49H68N10O10S2
• Molecular Weight: 1021.28 g/mol
• Exact Mass: 1020.46
• IUPAC Name: (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N([C@H](CO)[C@@H](C)O)[C@@H](CS)C(N)=O
• InChI: InChI=1S/C49H68N10O10S2/c1-28(61)40(25-60)59(41(27-71)43(52)63)49(69)42(29(2)62)58-45(65)36(19-11-12-20-50)54-47(67)38(23-32-24-53-35-18-10-9-17-33(32)35)56-46(66)37(22-31-15-7-4-8-16-31)55-48(68)39(26-70)57-44(64)34(51)21-30-13-5-3-6-14-30/h3-10,13-18,24,28-29,34,36-42,53,60-62,70-71H,11-12,19-23,25-27,50-51H2,1-2H3,(H2,52,63)(H,54,67)(H,55,68)(H,56,66)(H,57,64)(H,58,65)/t28-,29-,34-,36+,37+,38-,39+,40-,41+,42+/m1/s1
• InChIKey: WNWKXMPKPVJZIP-QKRMZTDJSA-N
• XLogP: -1.26
• TPSA: 337.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.28
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide (CID 123808027) is (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N([C@H](CO)[C@@H](C)O)[C@@H](CS)C(N)=O.

What is the InChIKey of (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

The InChIKey is WNWKXMPKPVJZIP-QKRMZTDJSA-N. The full InChI is InChI=1S/C49H68N10O10S2/c1-28(61)40(25-60)59(41(27-71)43(52)63)49(69)42(29(2)62)58-45(65)36(19-11-12-20-50)54-47(67)38(23-32-24-53-35-18-10-9-17-33(32)35)56-46(66)37(22-31-15-7-4-8-16-31)55-48(68)39(26-70)57-44(64)34(51)21-30-13-5-3-6-14-30/h3-10,13-18,24,28-29,34,36-42,53,60-62,70-71H,11-12,19-23,25-27,50-51H2,1-2H3,(H2,52,63)(H,54,67)(H,55,68)(H,56,66)(H,57,64)(H,58,65)/t28-,29-,34-,36+,37+,38-,39+,40-,41+,42+/m1/s1.

What are the key properties of (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide?

(2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide has a molecular weight of 1021.28 g/mol, XLogP of -1.26, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 123808027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).