(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C46H57N15O7 — CID 46895618

About (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 46895618) has the molecular formula C46H57N15O7 and a molecular weight of 932.06 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 46895618
• Molecular Formula: C46H57N15O7
• Molecular Weight: 932.06 g/mol
• Exact Mass: 931.46
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: COc1ccc(-n2cc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)nn2)cc1
• InChI: InChI=1S/C46H57N15O7/c1-28(53-44(65)40(21-30-23-51-37-13-7-6-12-35(30)37)55-43(64)36(48)22-31-24-50-27-52-31)42(63)58-61(26-32-25-60(59-57-32)33-15-17-34(68-2)18-16-33)46(67)56-39(20-29-10-4-3-5-11-29)45(66)54-38(41(49)62)14-8-9-19-47/h3-7,10-13,15-18,23-25,27-28,36,38-40,51H,8-9,14,19-22,26,47-48H2,1-2H3,(H2,49,62)(H,50,52)(H,53,65)(H,54,66)(H,55,64)(H,56,67)(H,58,63)/t28-,36-,38-,39+,40+/m0/s1
• InChIKey: DPPIXLPVLLBGQM-HZZUOFJWSA-N
• XLogP: 0.54
• TPSA: 328.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.06
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 46895618) is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is COc1ccc(-n2cc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(N)=O)nn2)cc1.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is DPPIXLPVLLBGQM-HZZUOFJWSA-N. The full InChI is InChI=1S/C46H57N15O7/c1-28(53-44(65)40(21-30-23-51-37-13-7-6-12-35(30)37)55-43(64)36(48)22-31-24-50-27-52-31)42(63)58-61(26-32-25-60(59-57-32)33-15-17-34(68-2)18-16-33)46(67)56-39(20-29-10-4-3-5-11-29)45(66)54-38(41(49)62)14-8-9-19-47/h3-7,10-13,15-18,23-25,27-28,36,38-40,51H,8-9,14,19-22,26,47-48H2,1-2H3,(H2,49,62)(H,50,52)(H,53,65)(H,54,66)(H,55,64)(H,56,67)(H,58,63)/t28-,36-,38-,39+,40+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 932.06 g/mol, XLogP of 0.54, 23 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 46895618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).