2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid

C27H28N4O5S — CID 139763574

IUPAC2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)N(C)c2ccccc2)c2ccccc2SCC(=O)O)c1
InChIInChI=1S/C27H28N4O5S/c1-19-9-8-10-20(15-19)29-27(36)28-16-24(32)31(17-25(33)30(2)21-11-4-3-5-12-21)22-13-6-7-14-23(22)37-18-26(34)35/h3-15H,16-18H2,1-2H3,(H,34,35)(H2,28,29,36)
InChIKeyIUNRPJXJGXIERS-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.99
Rot. Bonds10

About 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid

2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid (PubChem CID 139763574) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
PubChem CID139763574
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)N(C)c2ccccc2)c2ccccc2SCC(=O)O)c1
InChIInChI=1S/C27H28N4O5S/c1-19-9-8-10-20(15-19)29-27(36)28-16-24(32)31(17-25(33)30(2)21-11-4-3-5-12-21)22-13-6-7-14-23(22)37-18-26(34)35/h3-15H,16-18H2,1-2H3,(H,34,35)(H2,28,29,36)
InChIKeyIUNRPJXJGXIERS-UHFFFAOYSA-N
XLogP3.99
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid with MolForge

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Related Compounds

ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,2,3-trimethylanilino)ethoxy]phenyl]acetamide
CID 10603935
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
CID 174377270
N-[3-[2-(3-hydroxy-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 10698959
(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 14997027
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
3-[[2-[[2-(N-methylanilino)-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670896
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid (CID 139763574) is 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid is Cc1cccc(NC(=O)NCC(=O)N(CC(=O)N(C)c2ccccc2)c2ccccc2SCC(=O)O)c1.
What is the InChIKey of 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid?
The InChIKey is IUNRPJXJGXIERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-19-9-8-10-20(15-19)29-27(36)28-16-24(32)31(17-25(33)30(2)21-11-4-3-5-12-21)22-13-6-7-14-23(22)37-18-26(34)35/h3-15H,16-18H2,1-2H3,(H,34,35)(H2,28,29,36).
What are the key properties of 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid?
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid has a molecular weight of 520.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 139763574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).