benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate

C26H42N4O6 — CID 110189169

IUPACbenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H42N4O6/c1-26(2,3)36-24(32)28-13-8-7-12-22(29-25(33)35-20-21-10-5-4-6-11-21)23(31)27-14-9-15-30-16-18-34-19-17-30/h4-6,10-11,22H,7-9,12-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyFGHWQUIUMJSHLW-QFIPXVFZSA-N
MW506.64 g/mol
LogP2.81
Rot. Bonds13

About benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 110189169) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
PubChem CID110189169
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Namebenzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C26H42N4O6/c1-26(2,3)36-24(32)28-13-8-7-12-22(29-25(33)35-20-21-10-5-4-6-11-21)23(31)27-14-9-15-30-16-18-34-19-17-30/h4-6,10-11,22H,7-9,12-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyFGHWQUIUMJSHLW-QFIPXVFZSA-N
XLogP2.81
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
benzyl N-[(2S)-1-[2-(2-hydroxyphenyl)ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 91271817
(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
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate (CID 110189169) is benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is FGHWQUIUMJSHLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-26(2,3)36-24(32)28-13-8-7-12-22(29-25(33)35-20-21-10-5-4-6-11-21)23(31)27-14-9-15-30-16-18-34-19-17-30/h4-6,10-11,22H,7-9,12-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 110189169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).