tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate

C27H35N3O5 — CID 167167073

IUPACtert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate
SMILESCC(C(=O)NCc1ccccc1)[C@H](CCCNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C27H35N3O5/c1-18(23(31)29-17-19-11-6-5-7-12-19)22(15-10-16-28-26(34)35-27(2,3)4)30-24(32)20-13-8-9-14-21(20)25(30)33/h5-9,11-14,18,22,24,32H,10,15-17H2,1-4H3,(H,28,34)(H,29,31)/t18?,22-,24?/m0/s1
InChIKeyOHMQXQNXYXEMGW-IGSLEHJCSA-N
MW481.59 g/mol
LogP3.76
Rot. Bonds9

About tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate

tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate (PubChem CID 167167073) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate
PubChem CID167167073
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate
SMILESCC(C(=O)NCc1ccccc1)[C@H](CCCNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C27H35N3O5/c1-18(23(31)29-17-19-11-6-5-7-12-19)22(15-10-16-28-26(34)35-27(2,3)4)30-24(32)20-13-8-9-14-21(20)25(30)33/h5-9,11-14,18,22,24,32H,10,15-17H2,1-4H3,(H,28,34)(H,29,31)/t18?,22-,24?/m0/s1
InChIKeyOHMQXQNXYXEMGW-IGSLEHJCSA-N
XLogP3.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 167167125
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[(4S)-5-(benzylamino)-4-[(5S)-5-benzyl-4-imino-2-oxo-3-phenylimidazolidin-1-yl]-5-oxopentyl]carbamate
CID 102340899
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
CID 102287885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate (CID 167167073) is tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate is CC(C(=O)NCc1ccccc1)[C@H](CCCNC(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1O.
What is the InChIKey of tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate?
The InChIKey is OHMQXQNXYXEMGW-IGSLEHJCSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-18(23(31)29-17-19-11-6-5-7-12-19)22(15-10-16-28-26(34)35-27(2,3)4)30-24(32)20-13-8-9-14-21(20)25(30)33/h5-9,11-14,18,22,24,32H,10,15-17H2,1-4H3,(H,28,34)(H,29,31)/t18?,22-,24?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate?
tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate is sourced from PubChem (CID 167167073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).