(2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide

C58H93N7O11 — CID 58071078

About (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide

(2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide (PubChem CID 58071078) has the molecular formula C58H93N7O11 and a molecular weight of 1064.42 g/mol. Its IUPAC name is (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 58071078
• Molecular Formula: C58H93N7O11
• Molecular Weight: 1064.42 g/mol
• Exact Mass: 1063.69
• IUPAC Name: (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
• SMILES: CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)C(NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C58H93N7O11/c1-33(2)42(30-50(72)52(35(4)68)65-51(73)20-15-34(3)43-18-19-44-41-17-16-39-29-40(69)21-23-57(39,5)45(41)22-24-58(43,44)6)55(76)63-46(26-36-12-9-8-10-13-36)48(70)27-37(14-11-25-62-56(59)60)54(75)64-47(32-67)49(71)28-38(31-66)53(74)61-7/h8-10,12-13,33-35,37-47,52,66-69H,11,14-32H2,1-7H3,(H,61,74)(H,63,76)(H,64,75)(H,65,73)(H4,59,60,62)/t34-,35-,37-,38+,39?,40-,41?,42+,43-,44?,45?,46+,47+,52?,57+,58-/m1/s1
• InChIKey: KFKRULXSYHRNRV-TWDGXHDSSA-N
• XLogP: 3.67
• TPSA: 312.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide (CID 58071078) is (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide is CNC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)C(NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is KFKRULXSYHRNRV-TWDGXHDSSA-N. The full InChI is InChI=1S/C58H93N7O11/c1-33(2)42(30-50(72)52(35(4)68)65-51(73)20-15-34(3)43-18-19-44-41-17-16-39-29-40(69)21-23-57(39,5)45(41)22-24-58(43,44)6)55(76)63-46(26-36-12-9-8-10-13-36)48(70)27-37(14-11-25-62-56(59)60)54(75)64-47(32-67)49(71)28-38(31-66)53(74)61-7/h8-10,12-13,33-35,37-47,52,66-69H,11,14-32H2,1-7H3,(H,61,74)(H,63,76)(H,64,75)(H,65,73)(H4,59,60,62)/t34-,35-,37-,38+,39?,40-,41?,42+,43-,44?,45?,46+,47+,52?,57+,58-/m1/s1.

What are the key properties of (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide?

(2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1064.42 g/mol, XLogP of 3.67, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 58071078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).