(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide

C31H37FN4O5 — CID 72943358

IUPAC(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide
SMILESCc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CC[C@@H](C)N(C(=O)NCc4ccccc4F)CC3=O)oc12
InChIInChI=1S/C31H37FN4O5/c1-18(2)14-25(35-30(39)27-15-21-10-7-8-19(3)28(21)41-27)29(38)34-24-13-12-20(4)36(17-26(24)37)31(40)33-16-22-9-5-6-11-23(22)32/h5-11,15,18,20,24-25H,12-14,16-17H2,1-4H3,(H,33,40)(H,34,38)(H,35,39)/t20-,24+,25+/m1/s1
InChIKeyJDLSSJYCBMJION-YNJKOYDBSA-N
MW564.66 g/mol
LogP4.47
Rot. Bonds8

About (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide

(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide (PubChem CID 72943358) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide
PubChem CID72943358
Molecular FormulaC31H37FN4O5
Molecular Weight564.66 g/mol
Exact Mass564.27
IUPAC Name(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide
SMILESCc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CC[C@@H](C)N(C(=O)NCc4ccccc4F)CC3=O)oc12
InChIInChI=1S/C31H37FN4O5/c1-18(2)14-25(35-30(39)27-15-21-10-7-8-19(3)28(21)41-27)29(38)34-24-13-12-20(4)36(17-26(24)37)31(40)33-16-22-9-5-6-11-23(22)32/h5-11,15,18,20,24-25H,12-14,16-17H2,1-4H3,(H,33,40)(H,34,38)(H,35,39)/t20-,24+,25+/m1/s1
InChIKeyJDLSSJYCBMJION-YNJKOYDBSA-N
XLogP4.47
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide with MolForge

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Related Compounds

(2R,5S)-5-[[(2S)-2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-N-[(2-fluorophenyl)methyl]-2-methyl-6-oxoazepane-1-carboxamide
CID 72943250
(2R,5S)-5-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-2-methyl-6-oxoazepane-1-carboxylic acid
CID 69000666
N-[4-methyl-1-[(7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 21036468
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
2-(2-fluorophenyl)-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 114725093
5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045899
N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
2-methyl-3-[(7-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 71915499
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
N-[(2R)-butan-2-yl]-7-methyl-1-benzofuran-2-carboxamide
CID 99646762
N-(2-fluorophenyl)-7-methyl-1-benzofuran-2-carboxamide
CID 48980668

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide?
The IUPAC name of (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide (CID 72943358) is (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide?
The canonical SMILES for (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide is Cc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CC[C@@H](C)N(C(=O)NCc4ccccc4F)CC3=O)oc12.
What is the InChIKey of (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide?
The InChIKey is JDLSSJYCBMJION-YNJKOYDBSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-18(2)14-25(35-30(39)27-15-21-10-7-8-19(3)28(21)41-27)29(38)34-24-13-12-20(4)36(17-26(24)37)31(40)33-16-22-9-5-6-11-23(22)32/h5-11,15,18,20,24-25H,12-14,16-17H2,1-4H3,(H,33,40)(H,34,38)(H,35,39)/t20-,24+,25+/m1/s1.
What are the key properties of (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide?
(2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(2-fluorophenyl)methyl]-2-methyl-5-[[(2S)-4-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoyl]amino]-6-oxoazepane-1-carboxamide is sourced from PubChem (CID 72943358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).