(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C28H32N2O8S3 — CID 20793998

IUPAC(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C(=O)O)cc1
InChIInChI=1S/C28H32N2O8S3/c1-28(2,3)38-20-13-11-19(12-14-20)18-22(27(32)33)29-26(31)23-10-7-17-30(23)41(36,37)25-16-15-24(39-25)40(34,35)21-8-5-4-6-9-21/h4-6,8-9,11-16,22-23H,7,10,17-18H2,1-3H3,(H,29,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyFAOUICPKAJZQMJ-GOTSBHOMSA-N
MW620.77 g/mol
LogP3.72
Rot. Bonds10

About (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 20793998) has the molecular formula C28H32N2O8S3 and a molecular weight of 620.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID20793998
Molecular FormulaC28H32N2O8S3
Molecular Weight620.77 g/mol
Exact Mass620.13
IUPAC Name(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C(=O)O)cc1
InChIInChI=1S/C28H32N2O8S3/c1-28(2,3)38-20-13-11-19(12-14-20)18-22(27(32)33)29-26(31)23-10-7-17-30(23)41(36,37)25-16-15-24(39-25)40(34,35)21-8-5-4-6-9-21/h4-6,8-9,11-16,22-23H,7,10,17-18H2,1-3H3,(H,29,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyFAOUICPKAJZQMJ-GOTSBHOMSA-N
XLogP3.72
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 20793998) is (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is FAOUICPKAJZQMJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32N2O8S3/c1-28(2,3)38-20-13-11-19(12-14-20)18-22(27(32)33)29-26(31)23-10-7-17-30(23)41(36,37)25-16-15-24(39-25)40(34,35)21-8-5-4-6-9-21/h4-6,8-9,11-16,22-23H,7,10,17-18H2,1-3H3,(H,29,31)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 620.77 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[5-(benzenesulfonyl)thiophen-2-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 20793998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).