methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate

C36H62N4O5 — CID 71001503

About methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate (PubChem CID 71001503) has the molecular formula C36H62N4O5 and a molecular weight of 630.92 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate
• PubChem CID: 71001503
• Molecular Formula: C36H62N4O5
• Molecular Weight: 630.92 g/mol
• Exact Mass: 630.47
• IUPAC Name: methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)CN1C(=O)C(N)CCCCN(C)C
• InChI: InChI=1S/C36H62N4O5/c1-35-18-16-29-27(12-9-24-20-26(41)15-17-36(24,29)2)28(35)13-10-23(35)11-14-32(42)38-25-21-31(34(44)45-5)40(22-25)33(43)30(37)8-6-7-19-39(3)4/h23-31,41H,6-22,37H2,1-5H3,(H,38,42)/t23?,24?,25-,26+,27?,28?,29?,30?,31-,35+,36-/m0/s1
• InChIKey: LOSBAAFTOPRAFV-IACCSPFRSA-N
• XLogP: 4.10
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.92
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate (CID 71001503) is methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)CN1C(=O)C(N)CCCCN(C)C.

What is the InChIKey of methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate?

The InChIKey is LOSBAAFTOPRAFV-IACCSPFRSA-N. The full InChI is InChI=1S/C36H62N4O5/c1-35-18-16-29-27(12-9-24-20-26(41)15-17-36(24,29)2)28(35)13-10-23(35)11-14-32(42)38-25-21-31(34(44)45-5)40(22-25)33(43)30(37)8-6-7-19-39(3)4/h23-31,41H,6-22,37H2,1-5H3,(H,38,42)/t23?,24?,25-,26+,27?,28?,29?,30?,31-,35+,36-/m0/s1.

What are the key properties of methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate?

methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate has a molecular weight of 630.92 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-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]propanoylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71001503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).