(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

C33H31F2N5O8S — CID 122500518

IUPAC(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)NC5CC5)cc4)cc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C33H31F2N5O8S/c1-17-27(31(43)40(3)33(46)39(17)2)19-6-4-18(5-7-19)14-26(32(44)45)37-30(42)28-24(34)15-22(16-25(28)35)38-49(47,48)23-12-8-20(9-13-23)29(41)36-21-10-11-21/h4-9,12-13,15-16,21,26,38H,10-11,14H2,1-3H3,(H,36,41)(H,37,42)(H,44,45)/t26-/m0/s1
InChIKeyUTTBJFWLMZCQBI-SANMLTNESA-N
MW695.70 g/mol
LogP2.46
Rot. Bonds11

About (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (PubChem CID 122500518) has the molecular formula C33H31F2N5O8S and a molecular weight of 695.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
PubChem CID122500518
Molecular FormulaC33H31F2N5O8S
Molecular Weight695.70 g/mol
Exact Mass695.19
IUPAC Name(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)NC5CC5)cc4)cc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C33H31F2N5O8S/c1-17-27(31(43)40(3)33(46)39(17)2)19-6-4-18(5-7-19)14-26(32(44)45)37-30(42)28-24(34)15-22(16-25(28)35)38-49(47,48)23-12-8-20(9-13-23)29(41)36-21-10-11-21/h4-9,12-13,15-16,21,26,38H,10-11,14H2,1-3H3,(H,36,41)(H,37,42)(H,44,45)/t26-/m0/s1
InChIKeyUTTBJFWLMZCQBI-SANMLTNESA-N
XLogP2.46
TPSA185.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.70
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
CID 159832898
(2S)-2-[[2,6-difluoro-4-[[4-(methylaminomethyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953812
(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 69336696
(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953805
propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
CID 161448990
(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
CID 161494981
N-cyclopentyl-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386307
(2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid
CID 159989838
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
4-[1-[[1-carboxy-2-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]butylimino-methyliminoazanium
CID 135230059
N-cyclopentyl-4-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzamide
CID 46386260
(2S)-2-[[2,6-difluoro-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
CID 131954218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (CID 122500518) is (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(C(=O)NC5CC5)cc4)cc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The InChIKey is UTTBJFWLMZCQBI-SANMLTNESA-N. The full InChI is InChI=1S/C33H31F2N5O8S/c1-17-27(31(43)40(3)33(46)39(17)2)19-6-4-18(5-7-19)14-26(32(44)45)37-30(42)28-24(34)15-22(16-25(28)35)38-49(47,48)23-12-8-20(9-13-23)29(41)36-21-10-11-21/h4-9,12-13,15-16,21,26,38H,10-11,14H2,1-3H3,(H,36,41)(H,37,42)(H,44,45)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid has a molecular weight of 695.70 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 122500518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).