3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid

C32H31N5O6 — CID 18404639

IUPAC3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
SMILESCOc1cc(N(C(C)=O)c2ccc(C(CC(=O)O)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H31N5O6/c1-20-7-4-5-9-26(20)35-32(42)36-27-15-14-25(17-29(27)43-3)37(21(2)38)24-12-10-22(11-13-24)28(18-30(39)40)34-31(41)23-8-6-16-33-19-23/h4-17,19,28H,18H2,1-3H3,(H,34,41)(H,39,40)(H2,35,36,42)
InChIKeyBMKHZPSRCBEEST-UHFFFAOYSA-N
MW581.63 g/mol
LogP5.67
Rot. Bonds10

About 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid

3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid (PubChem CID 18404639) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
PubChem CID18404639
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Name3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
SMILESCOc1cc(N(C(C)=O)c2ccc(C(CC(=O)O)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H31N5O6/c1-20-7-4-5-9-26(20)35-32(42)36-27-15-14-25(17-29(27)43-3)37(21(2)38)24-12-10-22(11-13-24)28(18-30(39)40)34-31(41)23-8-6-16-33-19-23/h4-17,19,28H,18H2,1-3H3,(H,34,41)(H,39,40)(H2,35,36,42)
InChIKeyBMKHZPSRCBEEST-UHFFFAOYSA-N
XLogP5.67
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid (CID 18404639) is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid is COc1cc(N(C(C)=O)c2ccc(C(CC(=O)O)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The InChIKey is BMKHZPSRCBEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-20-7-4-5-9-26(20)35-32(42)36-27-15-14-25(17-29(27)43-3)37(21(2)38)24-12-10-22(11-13-24)28(18-30(39)40)34-31(41)23-8-6-16-33-19-23/h4-17,19,28H,18H2,1-3H3,(H,34,41)(H,39,40)(H2,35,36,42).
What are the key properties of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid has a molecular weight of 581.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 18404639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).