1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide

C31H34N6O5 — CID 167290412

IUPAC1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide
SMILESC[C@H]1C2CC1(NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)c3ccccc3)NC(=O)c3nccn3C)c1=O)C2
InChIInChI=1S/C31H34N6O5/c1-20-22-17-31(20,18-22)35-26(39)19-37-15-8-12-24(30(37)42)34-28(40)23(33-29(41)27-32-14-16-36(27)2)11-6-7-13-25(38)21-9-4-3-5-10-21/h3-5,7-10,12-16,20,22-23H,6,11,17-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)/b13-7+/t20-,22?,23-,31?/m0/s1
InChIKeyJYJOBBWRNYKWGP-XPBJJZRXSA-N
MW570.65 g/mol
LogP2.45
Rot. Bonds12

About 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide

1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide (PubChem CID 167290412) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide
PubChem CID167290412
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Name1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide
SMILESC[C@H]1C2CC1(NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)c3ccccc3)NC(=O)c3nccn3C)c1=O)C2
InChIInChI=1S/C31H34N6O5/c1-20-22-17-31(20,18-22)35-26(39)19-37-15-8-12-24(30(37)42)34-28(40)23(33-29(41)27-32-14-16-36(27)2)11-6-7-13-25(38)21-9-4-3-5-10-21/h3-5,7-10,12-16,20,22-23H,6,11,17-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)/b13-7+/t20-,22?,23-,31?/m0/s1
InChIKeyJYJOBBWRNYKWGP-XPBJJZRXSA-N
XLogP2.45
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide (CID 167290412) is 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide is C[C@H]1C2CC1(NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)c3ccccc3)NC(=O)c3nccn3C)c1=O)C2.
What is the InChIKey of 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide?
The InChIKey is JYJOBBWRNYKWGP-XPBJJZRXSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-20-22-17-31(20,18-22)35-26(39)19-37-15-8-12-24(30(37)42)34-28(40)23(33-29(41)27-32-14-16-36(27)2)11-6-7-13-25(38)21-9-4-3-5-10-21/h3-5,7-10,12-16,20,22-23H,6,11,17-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)/b13-7+/t20-,22?,23-,31?/m0/s1.
What are the key properties of 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide?
1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(E,2S)-1-[[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-phenylhept-5-en-2-yl]imidazole-2-carboxamide is sourced from PubChem (CID 167290412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).