(2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane

C64H108N8O9 — CID 159143395

About (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane

(2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane (PubChem CID 159143395) has the molecular formula C64H108N8O9 and a molecular weight of 1133.61 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
• PubChem CID: 159143395
• Molecular Formula: C64H108N8O9
• Molecular Weight: 1133.61 g/mol
• Exact Mass: 1132.82
• IUPAC Name: (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane
• SMILES: C.CC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O.CCCCCN[C@H]1CCC2(C)C(=CC[C@H]3C2CCC2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C32H57N.C31H47N7O9.CH4/c1-7-8-9-21-33-26-17-19-31(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)32(29,6)20-18-30(27)31;1-21(31(46)47)37-30(45)24(20-23-8-4-3-5-9-23)38-29(44)10-6-7-15-33-25(40)12-17-35-27(42)14-19-36-28(43)13-18-34-26(41)11-16-32-22(2)39;/h13,23-24,26-30,33H,7-12,14-22H2,1-6H3;3-5,8-9,21,24H,6-7,10-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,46,47);1H4/t24-,26+,27-,28?,29+,30?,31?,32?;21-,24-;/m11./s1
• InChIKey: KIJKCNMFYOCZGT-CNQDWOCDSA-N
• XLogP: 8.45
• TPSA: 253.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.61
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The IUPAC name of (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane (CID 159143395) is (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane.

What is the SMILES notation for (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The canonical SMILES for (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane is C.CC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O.CCCCCN[C@H]1CCC2(C)C(=CC[C@H]3C2CCC2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1.

What is the InChIKey of (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

The InChIKey is KIJKCNMFYOCZGT-CNQDWOCDSA-N. The full InChI is InChI=1S/C32H57N.C31H47N7O9.CH4/c1-7-8-9-21-33-26-17-19-31(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)32(29,6)20-18-30(27)31;1-21(31(46)47)37-30(45)24(20-23-8-4-3-5-9-23)38-29(44)10-6-7-15-33-25(40)12-17-35-27(42)14-19-36-28(43)13-18-34-26(41)11-16-32-22(2)39;/h13,23-24,26-30,33H,7-12,14-22H2,1-6H3;3-5,8-9,21,24H,6-7,10-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,37,45)(H,38,44)(H,46,47);1H4/t24-,26+,27-,28?,29+,30?,31?,32?;21-,24-;/m11./s1.

What are the key properties of (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane?

(2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane has a molecular weight of 1133.61 g/mol, XLogP of 8.45, 33 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[5-[3-[3-[3-(3-acetamidopropanoylamino)propanoylamino]propanoylamino]propanoylamino]pentanoylamino]-3-phenylpropanoyl]amino]propanoic acid;(3S,8R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-pentyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine;methane is sourced from PubChem (CID 159143395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).