benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C27H37N3O6 — CID 91271817

IUPACbenzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1O
InChIInChI=1S/C27H37N3O6/c1-27(2,3)36-25(33)29-17-10-9-14-22(30-26(34)35-19-20-11-5-4-6-12-20)24(32)28-18-16-21-13-7-8-15-23(21)31/h4-8,11-13,15,22,31H,9-10,14,16-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeySKRFIXZFRDIWTD-QFIPXVFZSA-N
MW499.61 g/mol
LogP4.04
Rot. Bonds12

About benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 91271817) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID91271817
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Namebenzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1O
InChIInChI=1S/C27H37N3O6/c1-27(2,3)36-25(33)29-17-10-9-14-22(30-26(34)35-19-20-11-5-4-6-12-20)24(32)28-18-16-21-13-7-8-15-23(21)31/h4-8,11-13,15,22,31H,9-10,14,16-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeySKRFIXZFRDIWTD-QFIPXVFZSA-N
XLogP4.04
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl 2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]acetate
CID 15480283
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 91271817) is benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1O.
What is the InChIKey of benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is SKRFIXZFRDIWTD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-27(2,3)36-25(33)29-17-10-9-14-22(30-26(34)35-19-20-11-5-4-6-12-20)24(32)28-18-16-21-13-7-8-15-23(21)31/h4-8,11-13,15,22,31H,9-10,14,16-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 91271817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).