(3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid

C37H56N8O7 — CID 10418072

About (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 10418072) has the molecular formula C37H56N8O7 and a molecular weight of 724.90 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid
• PubChem CID: 10418072
• Molecular Formula: C37H56N8O7
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.43
• IUPAC Name: (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid
• SMILES: CC(C)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C2CC[C@@H](NC(=O)C3CCCCC3)C(=O)N21
• InChI: InChI=1S/C37H56N8O7/c1-22(2)21-41-33(49)28(20-31(46)47)44-34(50)26(14-9-17-40-37(38)39)42-35(51)30-19-25(18-23-10-5-3-6-11-23)29-16-15-27(36(52)45(29)30)43-32(48)24-12-7-4-8-13-24/h3,5-6,10-11,22,24-30H,4,7-9,12-21H2,1-2H3,(H,41,49)(H,42,51)(H,43,48)(H,44,50)(H,46,47)(H4,38,39,40)/t25-,26+,27-,28+,29?,30+/m1/s1
• InChIKey: IHOBRPNVASCCIL-XXIUAOGDSA-N
• XLogP: 0.94
• TPSA: 238.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid (CID 10418072) is (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid is CC(C)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C2CC[C@@H](NC(=O)C3CCCCC3)C(=O)N21.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid?

The InChIKey is IHOBRPNVASCCIL-XXIUAOGDSA-N. The full InChI is InChI=1S/C37H56N8O7/c1-22(2)21-41-33(49)28(20-31(46)47)44-34(50)26(14-9-17-40-37(38)39)42-35(51)30-19-25(18-23-10-5-3-6-11-23)29-16-15-27(36(52)45(29)30)43-32(48)24-12-7-4-8-13-24/h3,5-6,10-11,22,24-30H,4,7-9,12-21H2,1-2H3,(H,41,49)(H,42,51)(H,43,48)(H,44,50)(H,46,47)(H4,38,39,40)/t25-,26+,27-,28+,29?,30+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 724.90 g/mol, XLogP of 0.94, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(1R,3S,6R)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10418072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).