methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate

C42H71N5O3 — CID 170365130

About methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate

methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate (PubChem CID 170365130) has the molecular formula C42H71N5O3 and a molecular weight of 694.06 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate
• PubChem CID: 170365130
• Molecular Formula: C42H71N5O3
• Molecular Weight: 694.06 g/mol
• Exact Mass: 693.56
• IUPAC Name: methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC1CCC2C3CC[C@@H]4CC(NCCCN(CCCN)CCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C42H71N5O3/c1-41-22-20-37-35(17-15-33-30-34(19-21-42(33,37)2)45-25-10-28-47(26-8-23-43)27-9-24-44)36(41)18-16-32(41)13-7-14-39(48)46-38(40(49)50-3)29-31-11-5-4-6-12-31/h4-6,11-12,32-38,45H,7-10,13-30,43-44H2,1-3H3,(H,46,48)/t32?,33-,34?,35?,36?,37?,38+,41?,42?/m1/s1
• InChIKey: NJMYGFUXPBFARK-OVNJKZFWSA-N
• XLogP: 6.06
• TPSA: 122.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.06
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
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)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate (CID 170365130) is methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC1CCC2C3CC[C@@H]4CC(NCCCN(CCCN)CCCN)CCC4(C)C3CCC12C.

What is the InChIKey of methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate?

The InChIKey is NJMYGFUXPBFARK-OVNJKZFWSA-N. The full InChI is InChI=1S/C42H71N5O3/c1-41-22-20-37-35(17-15-33-30-34(19-21-42(33,37)2)45-25-10-28-47(26-8-23-43)27-9-24-44)36(41)18-16-32(41)13-7-14-39(48)46-38(40(49)50-3)29-31-11-5-4-6-12-31/h4-6,11-12,32-38,45H,7-10,13-30,43-44H2,1-3H3,(H,46,48)/t32?,33-,34?,35?,36?,37?,38+,41?,42?/m1/s1.

What are the key properties of methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate?

methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate has a molecular weight of 694.06 g/mol, XLogP of 6.06, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(5R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 170365130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).