5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide

C68H112N10O10 — CID 118725948

About 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide

5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide (PubChem CID 118725948) has the molecular formula C68H112N10O10 and a molecular weight of 1229.70 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide
• PubChem CID: 118725948
• Molecular Formula: C68H112N10O10
• Molecular Weight: 1229.70 g/mol
• Exact Mass: 1228.86
• IUPAC Name: 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide
• SMILES: C[C@H](CCC(=O)NC(CCCN=C(N)N)C(=O)NCc1ccc(CNC(=O)C(CCCN=C(N)N)NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](C[C@@H](O)[C@]32C)[C@]2(C)CC[C@H](O)C[C@@H]2C[C@@H]4O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C68H112N10O10/c1-37(45-17-19-47-59-49(33-55(83)67(45,47)5)65(3)25-23-43(79)29-41(65)31-53(59)81)11-21-57(85)77-51(9-7-27-73-63(69)70)61(87)75-35-39-13-15-40(16-14-39)36-76-62(88)52(10-8-28-74-64(71)72)78-58(86)22-12-38(2)46-18-20-48-60-50(34-56(84)68(46,48)6)66(4)26-24-44(80)30-42(66)32-54(60)82/h13-16,37-38,41-56,59-60,79-84H,7-12,17-36H2,1-6H3,(H,75,87)(H,76,88)(H,77,85)(H,78,86)(H4,69,70,73)(H4,71,72,74)/t37-,38-,41-,42+,43+,44-,45+,46-,47-,48+,49-,50+,51?,52?,53+,54-,55-,56+,59-,60+,65-,66+,67+,68-/m1/s1
• InChIKey: KYUPXWNXZMLOQZ-QUGJBRGVSA-N
• XLogP: 4.75
• TPSA: 366.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	14
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 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide?

The IUPAC name of 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide (CID 118725948) is 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide.

What is the SMILES notation for 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide?

The canonical SMILES for 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide is C[C@H](CCC(=O)NC(CCCN=C(N)N)C(=O)NCc1ccc(CNC(=O)C(CCCN=C(N)N)NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@@H](C[C@@H](O)[C@]32C)[C@]2(C)CC[C@H](O)C[C@@H]2C[C@@H]4O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide?

The InChIKey is KYUPXWNXZMLOQZ-QUGJBRGVSA-N. The full InChI is InChI=1S/C68H112N10O10/c1-37(45-17-19-47-59-49(33-55(83)67(45,47)5)65(3)25-23-43(79)29-41(65)31-53(59)81)11-21-57(85)77-51(9-7-27-73-63(69)70)61(87)75-35-39-13-15-40(16-14-39)36-76-62(88)52(10-8-28-74-64(71)72)78-58(86)22-12-38(2)46-18-20-48-60-50(34-56(84)68(46,48)6)66(4)26-24-44(80)30-42(66)32-54(60)82/h13-16,37-38,41-56,59-60,79-84H,7-12,17-36H2,1-6H3,(H,75,87)(H,76,88)(H,77,85)(H,78,86)(H4,69,70,73)(H4,71,72,74)/t37-,38-,41-,42+,43+,44-,45+,46-,47-,48+,49-,50+,51?,52?,53+,54-,55-,56+,59-,60+,65-,66+,67+,68-/m1/s1.

What are the key properties of 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide?

5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide has a molecular weight of 1229.70 g/mol, XLogP of 4.75, 24 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-N-[[4-[[[5-(diaminomethylideneamino)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]pentanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,14R,17S)-3,7,12-trihydroxy-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]pentanamide is sourced from PubChem (CID 118725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).