tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H40N2O4 — CID 59888607

IUPACtert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1cccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCC2)c1
InChIInChI=1S/C28H40N2O4/c1-21-11-10-14-23(17-21)19-30(34-24-15-8-9-16-24)20-26(31)25(18-22-12-6-5-7-13-22)29-27(32)33-28(2,3)4/h5-7,10-14,17,24-26,31H,8-9,15-16,18-20H2,1-4H3,(H,29,32)
InChIKeyMFOGOQJJUQWQHP-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.17
Rot. Bonds10

About tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59888607) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59888607
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Nametert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1cccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCC2)c1
InChIInChI=1S/C28H40N2O4/c1-21-11-10-14-23(17-21)19-30(34-24-15-8-9-16-24)20-26(31)25(18-22-12-6-5-7-13-22)29-27(32)33-28(2,3)4/h5-7,10-14,17,24-26,31H,8-9,15-16,18-20H2,1-4H3,(H,29,32)
InChIKeyMFOGOQJJUQWQHP-UHFFFAOYSA-N
XLogP5.17
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[1,3-benzodioxol-5-ylmethyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate;5-methyl-1,3-benzodioxole
CID 158687967
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
1,3-dioxan-5-yl N-[(2S)-4-[cyclopentyloxy-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090690
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[cyclopentyloxy-[(3-hydroxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090670
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090624
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59888607) is tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Cc1cccc(CN(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCC2)c1.
What is the InChIKey of tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is MFOGOQJJUQWQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-21-11-10-14-23(17-21)19-30(34-24-15-8-9-16-24)20-26(31)25(18-22-12-6-5-7-13-22)29-27(32)33-28(2,3)4/h5-7,10-14,17,24-26,31H,8-9,15-16,18-20H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 468.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59888607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).