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

C48H62N8O7 — CID 90334027

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

(3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid (PubChem CID 90334027) has the molecular formula C48H62N8O7 and a molecular weight of 863.07 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid
• PubChem CID: 90334027
• Molecular Formula: C48H62N8O7
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.47
• IUPAC Name: (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@H](Cc2ccccc2)C2CCC(NC(=O)C3CCCCC3)C(=O)N21)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H62N8O7/c49-48(50)52-26-13-22-37(45(61)55-39(30-42(57)58)44(60)51-27-25-36(32-16-7-2-8-17-32)33-18-9-3-10-19-33)53-46(62)41-29-35(28-31-14-5-1-6-15-31)40-24-23-38(47(63)56(40)41)54-43(59)34-20-11-4-12-21-34/h1-3,5-10,14-19,34-41H,4,11-13,20-30H2,(H,51,60)(H,53,62)(H,54,59)(H,55,61)(H,57,58)(H4,49,50,52)/t35-,37-,38?,39-,40?,41-/m0/s1
• InChIKey: SKMBYHLZOFORTN-QIUUCJMGSA-N
• XLogP: 3.51
• TPSA: 238.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	3.51
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-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid (CID 90334027) is (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1C[C@H](Cc2ccccc2)C2CCC(NC(=O)C3CCCCC3)C(=O)N21)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(c1ccccc1)c1ccccc1.

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

The InChIKey is SKMBYHLZOFORTN-QIUUCJMGSA-N. The full InChI is InChI=1S/C48H62N8O7/c49-48(50)52-26-13-22-37(45(61)55-39(30-42(57)58)44(60)51-27-25-36(32-16-7-2-8-17-32)33-18-9-3-10-19-33)53-46(62)41-29-35(28-31-14-5-1-6-15-31)40-24-23-38(47(63)56(40)41)54-43(59)34-20-11-4-12-21-34/h1-3,5-10,14-19,34-41H,4,11-13,20-30H2,(H,51,60)(H,53,62)(H,54,59)(H,55,61)(H,57,58)(H4,49,50,52)/t35-,37-,38?,39-,40?,41-/m0/s1.

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

(3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid has a molecular weight of 863.07 g/mol, XLogP of 3.51, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(1S,3S)-1-benzyl-6-(cyclohexanecarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-(3,3-diphenylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90334027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).