(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid

C34H50N4O9 — CID 163003878

About (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid (PubChem CID 163003878) has the molecular formula C34H50N4O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
• PubChem CID: 163003878
• Molecular Formula: C34H50N4O9
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.36
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
• SMILES: C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C34H50N4O9/c1-31-13-9-21(47-28(41)8-6-26(39)38-25(29(42)43)4-3-17-37-30(35)36)18-33(31,44)15-11-24-23(31)10-14-32(2)22(12-16-34(24,32)45)20-5-7-27(40)46-19-20/h5,7,19,21-25,44-45H,3-4,6,8-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24-,25-,31+,32+,33-,34-/m0/s1
• InChIKey: BIQCEMHDTROADW-WXPRWIBRSA-N
• XLogP: 2.31
• TPSA: 227.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid (CID 163003878) is (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid is C[C@]12CC[C@H](OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@]1(O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid?

The InChIKey is BIQCEMHDTROADW-WXPRWIBRSA-N. The full InChI is InChI=1S/C34H50N4O9/c1-31-13-9-21(47-28(41)8-6-26(39)38-25(29(42)43)4-3-17-37-30(35)36)18-33(31,44)15-11-24-23(31)10-14-32(2)22(12-16-34(24,32)45)20-5-7-27(40)46-19-20/h5,7,19,21-25,44-45H,3-4,6,8-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24-,25-,31+,32+,33-,34-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid has a molecular weight of 658.79 g/mol, XLogP of 2.31, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5S,8S,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid is sourced from PubChem (CID 163003878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).