(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid

C34H33F2N7O8S — CID 137471840

IUPAC(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4cc5cc(NC(=O)C(C)(C)C)ccc5[nH]4)cc3F)C(=O)O)cn2)c1=O
InChIInChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)27-9-6-18(15-37-27)10-26(31(46)47)40-29(44)21-13-23(36)25(14-22(21)35)41-52(50,51)28-12-19-11-20(7-8-24(19)39-28)38-32(48)34(2,3)4/h6-9,11-16,26,39,41H,10H2,1-5H3,(H,38,48)(H,40,44)(H,46,47)/t26-/m0/s1
InChIKeyUCJUXDWCOXLLOP-SANMLTNESA-N
MW737.74 g/mol
LogP3.21
Rot. Bonds10

About (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid

(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid (PubChem CID 137471840) has the molecular formula C34H33F2N7O8S and a molecular weight of 737.74 g/mol. Its IUPAC name is (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
PubChem CID137471840
Molecular FormulaC34H33F2N7O8S
Molecular Weight737.74 g/mol
Exact Mass737.21
IUPAC Name(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
SMILESCc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4cc5cc(NC(=O)C(C)(C)C)ccc5[nH]4)cc3F)C(=O)O)cn2)c1=O
InChIInChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)27-9-6-18(15-37-27)10-26(31(46)47)40-29(44)21-13-23(36)25(14-22(21)35)41-52(50,51)28-12-19-11-20(7-8-24(19)39-28)38-32(48)34(2,3)4/h6-9,11-16,26,39,41H,10H2,1-5H3,(H,38,48)(H,40,44)(H,46,47)/t26-/m0/s1
InChIKeyUCJUXDWCOXLLOP-SANMLTNESA-N
XLogP3.21
TPSA214.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.74
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471610
CID 161079528
CID 161079528
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471963
2-methylpropyl (2S)-4-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]butanoate
CID 137471960
(2S)-3-[5-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)thiophen-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 167336816
(2S)-3-[5-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]-2-[[4-[[3-(2,2-dimethylpropanoylamino)-1H-indol-6-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 167336838
propan-2-yl (2S)-2-[[4-[[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471870
(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
CID 137471835
oxan-4-yl (2S)-3-[6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471852
1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471908
CID 174036607
CID 174036607
(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
CID 137471606

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid (CID 137471840) is (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid is Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4cc5cc(NC(=O)C(C)(C)C)ccc5[nH]4)cc3F)C(=O)O)cn2)c1=O.
What is the InChIKey of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?
The InChIKey is UCJUXDWCOXLLOP-SANMLTNESA-N. The full InChI is InChI=1S/C34H33F2N7O8S/c1-17-16-42(5)33(49)43(30(17)45)27-9-6-18(15-37-27)10-26(31(46)47)40-29(44)21-13-23(36)25(14-22(21)35)41-52(50,51)28-12-19-11-20(7-8-24(19)39-28)38-32(48)34(2,3)4/h6-9,11-16,26,39,41H,10H2,1-5H3,(H,38,48)(H,40,44)(H,46,47)/t26-/m0/s1.
What are the key properties of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid has a molecular weight of 737.74 g/mol, XLogP of 3.21, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 137471840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).