benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate

C27H37N3O5 — CID 131722052

IUPACbenzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-26(2,3)35-25(33)29-22(23(31)30-27(4,5)21-15-10-7-11-16-21)17-12-18-28-24(32)34-19-20-13-8-6-9-14-20/h6-11,13-16,22H,12,17-19H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyLJWQBGYEQILQPP-JOCHJYFZSA-N
MW483.61 g/mol
LogP4.64
Rot. Bonds10

About benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate

benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate (PubChem CID 131722052) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
PubChem CID131722052
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Namebenzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-26(2,3)35-25(33)29-22(23(31)30-27(4,5)21-15-10-7-11-16-21)17-12-18-28-24(32)34-19-20-13-8-6-9-14-20/h6-11,13-16,22H,12,17-19H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyLJWQBGYEQILQPP-JOCHJYFZSA-N
XLogP4.64
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
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-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(1R)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131722096
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-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
CID 86624503

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate (CID 131722052) is benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)c1ccccc1.
What is the InChIKey of benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate?
The InChIKey is LJWQBGYEQILQPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-26(2,3)35-25(33)29-22(23(31)30-27(4,5)21-15-10-7-11-16-21)17-12-18-28-24(32)34-19-20-13-8-6-9-14-20/h6-11,13-16,22H,12,17-19H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1.
What are the key properties of benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate?
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate is sourced from PubChem (CID 131722052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).