benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate

C37H55N5O4 — CID 54440666

IUPACbenzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
SMILESCC(C)CCN(c1ccc(NC(=O)OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C37H55N5O4/c1-28(2)18-25-42(32-16-14-31(15-17-32)38-37(45)46-27-30-12-8-7-9-13-30)33-19-23-40(24-20-33)35(43)34(26-29(3)4)39-36(44)41-21-10-5-6-11-22-41/h7-9,12-17,28-29,33-34H,5-6,10-11,18-27H2,1-4H3,(H,38,45)(H,39,44)/t34-/m0/s1
InChIKeyWNWGMIAJJKSZGG-UMSFTDKQSA-N
MW633.88 g/mol
LogP7.28
Rot. Bonds12

About benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate

benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate (PubChem CID 54440666) has the molecular formula C37H55N5O4 and a molecular weight of 633.88 g/mol. Its IUPAC name is benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
PubChem CID54440666
Molecular FormulaC37H55N5O4
Molecular Weight633.88 g/mol
Exact Mass633.43
IUPAC Namebenzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
SMILESCC(C)CCN(c1ccc(NC(=O)OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C37H55N5O4/c1-28(2)18-25-42(32-16-14-31(15-17-32)38-37(45)46-27-30-12-8-7-9-13-30)33-19-23-40(24-20-33)35(43)34(26-29(3)4)39-36(44)41-21-10-5-6-11-22-41/h7-9,12-17,28-29,33-34H,5-6,10-11,18-27H2,1-4H3,(H,38,45)(H,39,44)/t34-/m0/s1
InChIKeyWNWGMIAJJKSZGG-UMSFTDKQSA-N
XLogP7.28
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 90975181
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708
N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide
CID 101042063
benzyl N-[(2S)-1-[3-hydroxy-4-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57011460
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 23388414
N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 54389172
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate (CID 54440666) is benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate is CC(C)CCN(c1ccc(NC(=O)OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1.
What is the InChIKey of benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate?
The InChIKey is WNWGMIAJJKSZGG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H55N5O4/c1-28(2)18-25-42(32-16-14-31(15-17-32)38-37(45)46-27-30-12-8-7-9-13-30)33-19-23-40(24-20-33)35(43)34(26-29(3)4)39-36(44)41-21-10-5-6-11-22-41/h7-9,12-17,28-29,33-34H,5-6,10-11,18-27H2,1-4H3,(H,38,45)(H,39,44)/t34-/m0/s1.
What are the key properties of benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate?
benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate has a molecular weight of 633.88 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate is sourced from PubChem (CID 54440666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).