(2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid

C43H56N2O5S2 — CID 130286497

About (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid

(2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid (PubChem CID 130286497) has the molecular formula C43H56N2O5S2 and a molecular weight of 745.06 g/mol. Its IUPAC name is (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid
• PubChem CID: 130286497
• Molecular Formula: C43H56N2O5S2
• Molecular Weight: 745.06 g/mol
• Exact Mass: 744.36
• IUPAC Name: (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid
• SMILES: CC(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)SSC(C)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
• InChI: InChI=1S/C43H56N2O5S2/c1-28(12-18-39(46)45-38(41(48)49)25-30-9-6-5-7-10-30)51-52-29(2)13-19-40(47)50-33-20-22-42(3)32(26-33)14-15-34-36-17-16-35(31-11-8-24-44-27-31)43(36,4)23-21-37(34)42/h5-11,14,16,24,27-29,33-34,36-38H,12-13,15,17-23,25-26H2,1-4H3,(H,45,46)(H,48,49)/t28?,29?,33-,34-,36-,37-,38-,42-,43+/m0/s1
• InChIKey: HMHDWVOXHXVBHS-PIQPDKMCSA-N
• XLogP: 9.48
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.06
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid (CID 130286497) is (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid is CC(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)SSC(C)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.

What is the InChIKey of (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid?

The InChIKey is HMHDWVOXHXVBHS-PIQPDKMCSA-N. The full InChI is InChI=1S/C43H56N2O5S2/c1-28(12-18-39(46)45-38(41(48)49)25-30-9-6-5-7-10-30)51-52-29(2)13-19-40(47)50-33-20-22-42(3)32(26-33)14-15-34-36-17-16-35(31-11-8-24-44-27-31)43(36,4)23-21-37(34)42/h5-11,14,16,24,27-29,33-34,36-38H,12-13,15,17-23,25-26H2,1-4H3,(H,45,46)(H,48,49)/t28?,29?,33-,34-,36-,37-,38-,42-,43+/m0/s1.

What are the key properties of (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid?

(2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid has a molecular weight of 745.06 g/mol, XLogP of 9.48, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 130286497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).