2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C25H32N2O5S — CID 15948028

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESO=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C25H32N2O5S/c28-23(18-27(17-21-12-13-21)33(30,31)25-11-6-14-32-25)22(15-19-7-2-1-3-8-19)26-24(29)16-20-9-4-5-10-20/h1-4,6-9,11,14,20-23,28H,5,10,12-13,15-18H2,(H,26,29)/t20-,22-,23+/m0/s1
InChIKeyKRPSBACJDWSPGU-ACIOBRDBSA-N
MW472.61 g/mol
LogP3.12
Rot. Bonds12

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 15948028) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID15948028
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESO=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C25H32N2O5S/c28-23(18-27(17-21-12-13-21)33(30,31)25-11-6-14-32-25)22(15-19-7-2-1-3-8-19)26-24(29)16-20-9-4-5-10-20/h1-4,6-9,11,14,20-23,28H,5,10,12-13,15-18H2,(H,26,29)/t20-,22-,23+/m0/s1
InChIKeyKRPSBACJDWSPGU-ACIOBRDBSA-N
XLogP3.12
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 15948028) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is O=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is KRPSBACJDWSPGU-ACIOBRDBSA-N. The full InChI is InChI=1S/C25H32N2O5S/c28-23(18-27(17-21-12-13-21)33(30,31)25-11-6-14-32-25)22(15-19-7-2-1-3-8-19)26-24(29)16-20-9-4-5-10-20/h1-4,6-9,11,14,20-23,28H,5,10,12-13,15-18H2,(H,26,29)/t20-,22-,23+/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 472.61 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 15948028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).