(2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid

C47H72N10O9 — CID 147400800

About (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid

(2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid (PubChem CID 147400800) has the molecular formula C47H72N10O9 and a molecular weight of 921.15 g/mol. Its IUPAC name is (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid
• PubChem CID: 147400800
• Molecular Formula: C47H72N10O9
• Molecular Weight: 921.15 g/mol
• Exact Mass: 920.55
• IUPAC Name: (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid
• SMILES: C=C(N[C@H](C)C(=O)O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC)C(C)C)C(C)CC
• InChI: InChI=1S/C47H72N10O9/c1-8-12-42(61)54-36(13-10-19-51-47(48)49)40(59)23-34(27(3)4)43(62)55-37(21-31-15-17-33(58)18-16-31)41(60)24-35(28(5)9-2)44(63)56-38(22-32-25-50-26-52-32)45(64)57-20-11-14-39(57)29(6)53-30(7)46(65)66/h15-18,25-28,30,34-39,53,58H,6,8-14,19-24H2,1-5,7H3,(H,50,52)(H,54,61)(H,55,62)(H,56,63)(H,65,66)(H4,48,49,51)/t28?,30-,34+,35?,36+,37+,38+,39+/m1/s1
• InChIKey: DOSATDCACQYCPH-NTSVXCFASA-N
• XLogP: 2.63
• TPSA: 304.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.15
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid?

The IUPAC name of (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid (CID 147400800) is (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid.

What is the SMILES notation for (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid?

The canonical SMILES for (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid is C=C(N[C@H](C)C(=O)O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC)C(C)C)C(C)CC.

What is the InChIKey of (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid?

The InChIKey is DOSATDCACQYCPH-NTSVXCFASA-N. The full InChI is InChI=1S/C47H72N10O9/c1-8-12-42(61)54-36(13-10-19-51-47(48)49)40(59)23-34(27(3)4)43(62)55-37(21-31-15-17-33(58)18-16-31)41(60)24-35(28(5)9-2)44(63)56-38(22-32-25-50-26-52-32)45(64)57-20-11-14-39(57)29(6)53-30(7)46(65)66/h15-18,25-28,30,34-39,53,58H,6,8-14,19-24H2,1-5,7H3,(H,50,52)(H,54,61)(H,55,62)(H,56,63)(H,65,66)(H4,48,49,51)/t28?,30-,34+,35?,36+,37+,38+,39+/m1/s1.

What are the key properties of (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid?

(2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid has a molecular weight of 921.15 g/mol, XLogP of 2.63, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[(2S)-1-[(2S)-2-[[(2S,5S)-5-[[(2S,5S)-5-(butanoylamino)-8-(diaminomethylideneamino)-4-oxo-2-propan-2-yloctanoyl]amino]-2-butan-2-yl-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]ethenylamino]propanoic acid is sourced from PubChem (CID 147400800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).