benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C26H45N3O6S — CID 142872215

IUPACbenzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CCC(C)C)C[C@@H](O)CN
InChIInChI=1S/C26H45N3O6S/c1-5-10-23(11-6-2)36(33,34)19-24(28-26(32)35-18-21-12-8-7-9-13-21)25(31)29(15-14-20(3)4)17-22(30)16-27/h7-9,12-13,20,22-24,30H,5-6,10-11,14-19,27H2,1-4H3,(H,28,32)/t22-,24+/m0/s1
InChIKeyCQCZPDAEVSWEMI-LADGPHEKSA-N
MW527.73 g/mol
LogP2.86
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 142872215) has the molecular formula C26H45N3O6S and a molecular weight of 527.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID142872215
Molecular FormulaC26H45N3O6S
Molecular Weight527.73 g/mol
Exact Mass527.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CCC(C)C)C[C@@H](O)CN
InChIInChI=1S/C26H45N3O6S/c1-5-10-23(11-6-2)36(33,34)19-24(28-26(32)35-18-21-12-8-7-9-13-21)25(31)29(15-14-20(3)4)17-22(30)16-27/h7-9,12-13,20,22-24,30H,5-6,10-11,14-19,27H2,1-4H3,(H,28,32)/t22-,24+/m0/s1
InChIKeyCQCZPDAEVSWEMI-LADGPHEKSA-N
XLogP2.86
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
benzyl N-[(2S)-1-[[(2S,3S)-3-amino-4-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59756765
benzyl N-[(2S)-1-[[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10349709
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl N-[(2S)-1-[3-[4-aminobutyl-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54472548
benzyl N-(1-aminobutyl)carbamate
CID 3840640
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 142872215) is benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N(CCC(C)C)C[C@@H](O)CN.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is CQCZPDAEVSWEMI-LADGPHEKSA-N. The full InChI is InChI=1S/C26H45N3O6S/c1-5-10-23(11-6-2)36(33,34)19-24(28-26(32)35-18-21-12-8-7-9-13-21)25(31)29(15-14-20(3)4)17-22(30)16-27/h7-9,12-13,20,22-24,30H,5-6,10-11,14-19,27H2,1-4H3,(H,28,32)/t22-,24+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 527.73 g/mol, XLogP of 2.86, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142872215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).