(2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

C31H45N3O6S — CID 124905547

About (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124905547) has the molecular formula C31H45N3O6S and a molecular weight of 587.78 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 124905547
• Molecular Formula: C31H45N3O6S
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.30
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C31H45N3O6S/c1-6-31(39)15-11-24-22-8-7-20-17-21(9-13-29(20,3)23(22)10-14-30(24,31)4)34-40-18-26(35)32-19(2)27(36)33-25(28(37)38)12-16-41-5/h1,17,19,22-25,39H,7-16,18H2,2-5H3,(H,32,35)(H,33,36)(H,37,38)/t19-,22-,23-,24-,25-,29+,30+,31+/m1/s1
• InChIKey: FWMWFDLLCADIPD-BXODZRNXSA-N
• XLogP: 3.51
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 124905547) is (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FWMWFDLLCADIPD-BXODZRNXSA-N. The full InChI is InChI=1S/C31H45N3O6S/c1-6-31(39)15-11-24-22-8-7-20-17-21(9-13-29(20,3)23(22)10-14-30(24,31)4)34-40-18-26(35)32-19(2)27(36)33-25(28(37)38)12-16-41-5/h1,17,19,22-25,39H,7-16,18H2,2-5H3,(H,32,35)(H,33,36)(H,37,38)/t19-,22-,23-,24-,25-,29+,30+,31+/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

(2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 587.78 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-[[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124905547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).