[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid

C27H38N4O4 — CID 69449725

IUPAC[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCc1ccc(-c2c(CN(C(=O)O)C(C)(C)C)c(CC(C)C)nc(C)c2C(=O)NCCC(N)=O)cc1
InChIInChI=1S/C27H38N4O4/c1-16(2)14-21-20(15-31(26(34)35)27(5,6)7)24(19-10-8-17(3)9-11-19)23(18(4)30-21)25(33)29-13-12-22(28)32/h8-11,16H,12-15H2,1-7H3,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyLDIDOCUWPFGPPI-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.45
Rot. Bonds9

About [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid

[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid (PubChem CID 69449725) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid
PubChem CID69449725
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid
SMILESCc1ccc(-c2c(CN(C(=O)O)C(C)(C)C)c(CC(C)C)nc(C)c2C(=O)NCCC(N)=O)cc1
InChIInChI=1S/C27H38N4O4/c1-16(2)14-21-20(15-31(26(34)35)27(5,6)7)24(19-10-8-17(3)9-11-19)23(18(4)30-21)25(33)29-13-12-22(28)32/h8-11,16H,12-15H2,1-7H3,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyLDIDOCUWPFGPPI-UHFFFAOYSA-N
XLogP4.45
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid (CID 69449725) is [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid is Cc1ccc(-c2c(CN(C(=O)O)C(C)(C)C)c(CC(C)C)nc(C)c2C(=O)NCCC(N)=O)cc1.
What is the InChIKey of [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid?
The InChIKey is LDIDOCUWPFGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-16(2)14-21-20(15-31(26(34)35)27(5,6)7)24(19-10-8-17(3)9-11-19)23(18(4)30-21)25(33)29-13-12-22(28)32/h8-11,16H,12-15H2,1-7H3,(H2,28,32)(H,29,33)(H,34,35).
What are the key properties of [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid?
[5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid has a molecular weight of 482.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-amino-3-oxopropyl)carbamoyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 69449725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).