ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate

C30H31ClN6O7 — CID 170382208

IUPACethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C30H31ClN6O7/c1-3-44-27(40)18-37(26(39)14-13-25(38)33-17-20-8-5-4-6-9-20)35-28(41)19(2)36-15-7-10-24(30(36)43)34-29(42)21-11-12-23(32)22(31)16-21/h4-16,19H,3,17-18,32H2,1-2H3,(H,33,38)(H,34,42)(H,35,41)/b14-13+
InChIKeyKLIJHVFZPHJADO-BUHFOSPRSA-N
MW623.07 g/mol
LogP2.19
Rot. Bonds11

About ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate (PubChem CID 170382208) has the molecular formula C30H31ClN6O7 and a molecular weight of 623.07 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
PubChem CID170382208
Molecular FormulaC30H31ClN6O7
Molecular Weight623.07 g/mol
Exact Mass622.19
IUPAC Nameethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C30H31ClN6O7/c1-3-44-27(40)18-37(26(39)14-13-25(38)33-17-20-8-5-4-6-9-20)35-28(41)19(2)36-15-7-10-24(30(36)43)34-29(42)21-11-12-23(32)22(31)16-21/h4-16,19H,3,17-18,32H2,1-2H3,(H,33,38)(H,34,42)(H,35,41)/b14-13+
InChIKeyKLIJHVFZPHJADO-BUHFOSPRSA-N
XLogP2.19
TPSA181.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.07
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate (CID 170382208) is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate is CCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)/C=C/C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is KLIJHVFZPHJADO-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H31ClN6O7/c1-3-44-27(40)18-37(26(39)14-13-25(38)33-17-20-8-5-4-6-9-20)35-28(41)19(2)36-15-7-10-24(30(36)43)34-29(42)21-11-12-23(32)22(31)16-21/h4-16,19H,3,17-18,32H2,1-2H3,(H,33,38)(H,34,42)(H,35,41)/b14-13+.
What are the key properties of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 623.07 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[(E)-4-(benzylamino)-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 170382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).