benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate

C20H31N3O4 — CID 70088963

IUPACbenzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate
SMILESC[C@@H](CCNC(=O)OCc1ccccc1)CC(=O)NC1CCCNCC1O
InChIInChI=1S/C20H31N3O4/c1-15(12-19(25)23-17-8-5-10-21-13-18(17)24)9-11-22-20(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18,21,24H,5,8-14H2,1H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1
InChIKeyTZXMKJKWRVETMK-ZLPCBKJTSA-N
MW377.49 g/mol
LogP1.56
Rot. Bonds8

About benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate

benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate (PubChem CID 70088963) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate
PubChem CID70088963
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namebenzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate
SMILESC[C@@H](CCNC(=O)OCc1ccccc1)CC(=O)NC1CCCNCC1O
InChIInChI=1S/C20H31N3O4/c1-15(12-19(25)23-17-8-5-10-21-13-18(17)24)9-11-22-20(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18,21,24H,5,8-14H2,1H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1
InChIKeyTZXMKJKWRVETMK-ZLPCBKJTSA-N
XLogP1.56
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 97170433
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CID 54160471
benzyl N-[(3R)-3-methyl-4-(2-methylpropylamino)butyl]carbamate
CID 134268781
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[(3S)-3-amino-4-cyclopentylbutyl]carbamate
CID 141177853
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
dibenzyl 2,3-dihydroxybutanedioate;N-[(3R)-piperidin-3-yl]acetamide
CID 90003955
benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 69314997
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-phenylmethoxyphenyl)acetamide;hydrochloride
CID 154897273
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate (CID 70088963) is benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate is C[C@@H](CCNC(=O)OCc1ccccc1)CC(=O)NC1CCCNCC1O.
What is the InChIKey of benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate?
The InChIKey is TZXMKJKWRVETMK-ZLPCBKJTSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-15(12-19(25)23-17-8-5-10-21-13-18(17)24)9-11-22-20(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,15,17-18,21,24H,5,8-14H2,1H3,(H,22,26)(H,23,25)/t15-,17?,18?/m0/s1.
What are the key properties of benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate?
benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-5-[(3-hydroxyazepan-4-yl)amino]-3-methyl-5-oxopentyl]carbamate is sourced from PubChem (CID 70088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).