2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C33H41N5O4 — CID 69075412

IUPAC2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(C(=O)N(C)C)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C33H41N5O4/c1-5-25-20-26(32(40)37(3)4)18-22(2)30(25)31(39)36-28(33(41)42)19-23-9-11-27(12-10-23)38-16-13-24(14-17-38)21-35-29-8-6-7-15-34-29/h6-12,15,18,20,24,28H,5,13-14,16-17,19,21H2,1-4H3,(H,34,35)(H,36,39)(H,41,42)
InChIKeyVTSHKNLQAPCINL-UHFFFAOYSA-N
MW571.72 g/mol
LogP4.41
Rot. Bonds11

About 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 69075412) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID69075412
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC Name2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCCc1cc(C(=O)N(C)C)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C33H41N5O4/c1-5-25-20-26(32(40)37(3)4)18-22(2)30(25)31(39)36-28(33(41)42)19-23-9-11-27(12-10-23)38-16-13-24(14-17-38)21-35-29-8-6-7-15-34-29/h6-12,15,18,20,24,28H,5,13-14,16-17,19,21H2,1-4H3,(H,34,35)(H,36,39)(H,41,42)
InChIKeyVTSHKNLQAPCINL-UHFFFAOYSA-N
XLogP4.41
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 69075412) is 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is CCc1cc(C(=O)N(C)C)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is VTSHKNLQAPCINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-5-25-20-26(32(40)37(3)4)18-22(2)30(25)31(39)36-28(33(41)42)19-23-9-11-27(12-10-23)38-16-13-24(14-17-38)21-35-29-8-6-7-15-34-29/h6-12,15,18,20,24,28H,5,13-14,16-17,19,21H2,1-4H3,(H,34,35)(H,36,39)(H,41,42).
What are the key properties of 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 571.72 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylcarbamoyl)-2-ethyl-6-methylbenzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69075412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).