2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C28H33N7O6S — CID 139414202

IUPAC2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C28H33N7O6S/c36-26(20-16-31-34(18-20)15-12-21-11-10-19-6-4-13-29-25(19)32-21)30-17-23(28(38)39)33-27(37)24-9-5-14-35(24)42(40,41)22-7-2-1-3-8-22/h1-3,7-8,10-11,16,18,23-24H,4-6,9,12-15,17H2,(H,29,32)(H,30,36)(H,33,37)(H,38,39)/t23?,24-/m0/s1
InChIKeyKAEXCIACBJKFBY-CGAIIQECSA-N
MW595.68 g/mol
LogP1.03
Rot. Bonds11

About 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414202) has the molecular formula C28H33N7O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID139414202
Molecular FormulaC28H33N7O6S
Molecular Weight595.68 g/mol
Exact Mass595.22
IUPAC Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C28H33N7O6S/c36-26(20-16-31-34(18-20)15-12-21-11-10-19-6-4-13-29-25(19)32-21)30-17-23(28(38)39)33-27(37)24-9-5-14-35(24)42(40,41)22-7-2-1-3-8-22/h1-3,7-8,10-11,16,18,23-24H,4-6,9,12-15,17H2,(H,29,32)(H,30,36)(H,33,37)(H,38,39)/t23?,24-/m0/s1
InChIKeyKAEXCIACBJKFBY-CGAIIQECSA-N
XLogP1.03
TPSA175.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414465
(2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414230
2-(2-methoxyethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414474
(2S)-2-[(2-chlorophenyl)methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414334
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414412
2-(pentoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414420
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414404
(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139422195
2-[[1-(benzenesulfonyl)azetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 162436083
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
2-[[1-(1-methylpyrazol-4-yl)sulfonylazetidine-3-carbonyl]amino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 162436157
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414202) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.
What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is KAEXCIACBJKFBY-CGAIIQECSA-N. The full InChI is InChI=1S/C28H33N7O6S/c36-26(20-16-31-34(18-20)15-12-21-11-10-19-6-4-13-29-25(19)32-21)30-17-23(28(38)39)33-27(37)24-9-5-14-35(24)42(40,41)22-7-2-1-3-8-22/h1-3,7-8,10-11,16,18,23-24H,4-6,9,12-15,17H2,(H,29,32)(H,30,36)(H,33,37)(H,38,39)/t23?,24-/m0/s1.
What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 595.68 g/mol, XLogP of 1.03, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).