(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide

C60H106N8O9S — CID 158764573

About (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide

(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide (PubChem CID 158764573) has the molecular formula C60H106N8O9S and a molecular weight of 1115.62 g/mol. Its IUPAC name is (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide
• PubChem CID: 158764573
• Molecular Formula: C60H106N8O9S
• Molecular Weight: 1115.62 g/mol
• Exact Mass: 1114.78
• IUPAC Name: (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide
• SMILES: CSCC[C@H](CC(=O)[C@H](CO)NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)=O
• InChI: InChI=1S/C60H106N8O9S/c1-37(2)31-50(53(73)34-42(14-12-29-65-58(63)64)57(77)68-51(36-69)54(74)32-40(39(4)70)24-30-78-7)67-56(76)41(13-8-10-27-61)33-52(72)49(15-9-11-28-62)66-55(75)21-16-38(3)46-19-20-47-45-18-17-43-35-44(71)22-25-59(43,5)48(45)23-26-60(46,47)6/h37-38,40-51,69,71H,8-36,61-62H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H4,63,64,65)/t38-,40-,41-,42?,43?,44-,45?,46-,47?,48?,49+,50+,51+,59+,60-/m1/s1
• InChIKey: KZOZFEYENYPYAX-IYDBMDPTSA-N
• XLogP: 6.30
• TPSA: 312.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.62
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide?

The IUPAC name of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide (CID 158764573) is (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide.

What is the SMILES notation for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide?

The canonical SMILES for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide is CSCC[C@H](CC(=O)[C@H](CO)NC(=O)C(CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)=O.

What is the InChIKey of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide?

The InChIKey is KZOZFEYENYPYAX-IYDBMDPTSA-N. The full InChI is InChI=1S/C60H106N8O9S/c1-37(2)31-50(53(73)34-42(14-12-29-65-58(63)64)57(77)68-51(36-69)54(74)32-40(39(4)70)24-30-78-7)67-56(76)41(13-8-10-27-61)33-52(72)49(15-9-11-28-62)66-55(75)21-16-38(3)46-19-20-47-45-18-17-43-35-44(71)22-25-59(43,5)48(45)23-26-60(46,47)6/h37-38,40-51,69,71H,8-36,61-62H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H4,63,64,65)/t38-,40-,41-,42?,43?,44-,45?,46-,47?,48?,49+,50+,51+,59+,60-/m1/s1.

What are the key properties of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide?

(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide has a molecular weight of 1115.62 g/mol, XLogP of 6.30, 37 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-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-oxononanamide is sourced from PubChem (CID 158764573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).