methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate

C29H25ClN8O4 — CID 158323522

IUPACmethyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2ncc(C)cn2)cc1)C(=O)c1ccc(Cl)cc1N=[N+]=[N-]
InChIInChI=1S/C29H25ClN8O4/c1-18-15-33-29(34-16-18)35-26(39)20-8-6-19(7-9-20)17-38(25(28(41)42-2)14-22-5-3-4-12-32-22)27(40)23-11-10-21(30)13-24(23)36-37-31/h3-13,15-16,25H,14,17H2,1-2H3,(H,33,34,35,39)/t25-/m1/s1
InChIKeyJJDYELGEOYBIST-RUZDIDTESA-N
MW585.02 g/mol
LogP5.45
Rot. Bonds10

About methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate

methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 158323522) has the molecular formula C29H25ClN8O4 and a molecular weight of 585.02 g/mol. Its IUPAC name is methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID158323522
Molecular FormulaC29H25ClN8O4
Molecular Weight585.02 g/mol
Exact Mass584.17
IUPAC Namemethyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2ncc(C)cn2)cc1)C(=O)c1ccc(Cl)cc1N=[N+]=[N-]
InChIInChI=1S/C29H25ClN8O4/c1-18-15-33-29(34-16-18)35-26(39)20-8-6-19(7-9-20)17-38(25(28(41)42-2)14-22-5-3-4-12-32-22)27(40)23-11-10-21(30)13-24(23)36-37-31/h3-13,15-16,25H,14,17H2,1-2H3,(H,33,34,35,39)/t25-/m1/s1
InChIKeyJJDYELGEOYBIST-RUZDIDTESA-N
XLogP5.45
TPSA163.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate (CID 158323522) is methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)N(Cc1ccc(C(=O)Nc2ncc(C)cn2)cc1)C(=O)c1ccc(Cl)cc1N=[N+]=[N-].
What is the InChIKey of methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is JJDYELGEOYBIST-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25ClN8O4/c1-18-15-33-29(34-16-18)35-26(39)20-8-6-19(7-9-20)17-38(25(28(41)42-2)14-22-5-3-4-12-32-22)27(40)23-11-10-21(30)13-24(23)36-37-31/h3-13,15-16,25H,14,17H2,1-2H3,(H,33,34,35,39)/t25-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate?
methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 585.02 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-azido-4-chlorobenzoyl)-[[4-[(5-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 158323522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).