(2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid

C35H61N3O5Si — CID 174051660

About (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 174051660) has the molecular formula C35H61N3O5Si and a molecular weight of 631.98 g/mol. Its IUPAC name is (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174051660
• Molecular Formula: C35H61N3O5Si
• Molecular Weight: 631.98 g/mol
• Exact Mass: 631.44
• IUPAC Name: (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(=NOC(=O)N(C)C[C@@H]1CCCN1C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H61N3O5Si/c1-23(36-42-32(41)37(7)22-25-11-10-20-38(25)31(39)40)28-14-15-29-27-13-12-24-21-26(43-44(8,9)33(2,3)4)16-18-34(24,5)30(27)17-19-35(28,29)6/h24-30H,10-22H2,1-9H3,(H,39,40)/t24?,25-,26+,27-,28+,29-,30-,34-,35+/m0/s1
• InChIKey: RZFADFQFWACSBW-QOGKKIGESA-N
• XLogP: 8.62
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.98
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid (CID 174051660) is (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid is CC(=NOC(=O)N(C)C[C@@H]1CCCN1C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is RZFADFQFWACSBW-QOGKKIGESA-N. The full InChI is InChI=1S/C35H61N3O5Si/c1-23(36-42-32(41)37(7)22-25-11-10-20-38(25)31(39)40)28-14-15-29-27-13-12-24-21-26(43-44(8,9)33(2,3)4)16-18-34(24,5)30(27)17-19-35(28,29)6/h24-30H,10-22H2,1-9H3,(H,39,40)/t24?,25-,26+,27-,28+,29-,30-,34-,35+/m0/s1.

What are the key properties of (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 631.98 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[1-[(3R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonyl-methylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174051660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).