(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

C29H29F2N5O7S — CID 131953812

IUPAC(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
SMILESCNCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)CCN(C)C4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C29H29F2N5O7S/c1-32-16-18-5-9-21(10-6-18)44(42,43)34-19-14-22(30)26(23(31)15-19)27(38)33-24(28(39)40)13-17-3-7-20(8-4-17)36-25(37)11-12-35(2)29(36)41/h3-10,14-15,24,32,34H,11-13,16H2,1-2H3,(H,33,38)(H,39,40)/t24-/m0/s1
InChIKeyBLOZKIROBQFJGI-DEOSSOPVSA-N
MW629.64 g/mol
LogP2.70
Rot. Bonds11

About (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

(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 (PubChem CID 131953812) has the molecular formula C29H29F2N5O7S and a molecular weight of 629.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131953812
Molecular FormulaC29H29F2N5O7S
Molecular Weight629.64 g/mol
Exact Mass629.18
IUPAC Name(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
SMILESCNCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)CCN(C)C4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C29H29F2N5O7S/c1-32-16-18-5-9-21(10-6-18)44(42,43)34-19-14-22(30)26(23(31)15-19)27(38)33-24(28(39)40)13-17-3-7-20(8-4-17)36-25(37)11-12-35(2)29(36)41/h3-10,14-15,24,32,34H,11-13,16H2,1-2H3,(H,33,38)(H,39,40)/t24-/m0/s1
InChIKeyBLOZKIROBQFJGI-DEOSSOPVSA-N
XLogP2.70
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[[2,6-difluoro-4-[(5-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953788
(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-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
CID 161494981
(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
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-[[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
oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
CID 162140389
N-(3,5-difluorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 60822038
(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 137471886
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[1-methyl-7-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 59679383
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(N4C(=O)CCN(C)C4=O)cc3)C(=O)O)c(F)c2)cc1.
What is the InChIKey of (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?
The InChIKey is BLOZKIROBQFJGI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29F2N5O7S/c1-32-16-18-5-9-21(10-6-18)44(42,43)34-19-14-22(30)26(23(31)15-19)27(38)33-24(28(39)40)13-17-3-7-20(8-4-17)36-25(37)11-12-35(2)29(36)41/h3-10,14-15,24,32,34H,11-13,16H2,1-2H3,(H,33,38)(H,39,40)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.64 g/mol, XLogP of 2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131953812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).