tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H39N3O4 — CID 59090622

IUPACtert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CN(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C2CCCC2)cc1
InChIInChI=1S/C28H39N3O4/c1-28(2,3)35-27(33)29-25(18-21-10-6-5-7-11-21)26(32)20-31(30-23-12-8-9-13-23)19-22-14-16-24(34-4)17-15-22/h5-7,10-11,14-17,25-26,32H,8-9,12-13,18-20H2,1-4H3,(H,29,33)/t25-,26?/m0/s1
InChIKeyGAHGDJSSZKOJQI-PMCHYTPCSA-N
MW481.64 g/mol
LogP4.92
Rot. Bonds10

About tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090622) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID59090622
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CN(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C2CCCC2)cc1
InChIInChI=1S/C28H39N3O4/c1-28(2,3)35-27(33)29-25(18-21-10-6-5-7-11-21)26(32)20-31(30-23-12-8-9-13-23)19-22-14-16-24(34-4)17-15-22/h5-7,10-11,14-17,25-26,32H,8-9,12-13,18-20H2,1-4H3,(H,29,33)/t25-,26?/m0/s1
InChIKeyGAHGDJSSZKOJQI-PMCHYTPCSA-N
XLogP4.92
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973941
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
[(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-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
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
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090622) is tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(CN(CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is GAHGDJSSZKOJQI-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-28(2,3)35-27(33)29-25(18-21-10-6-5-7-11-21)26(32)20-31(30-23-12-8-9-13-23)19-22-14-16-24(34-4)17-15-22/h5-7,10-11,14-17,25-26,32H,8-9,12-13,18-20H2,1-4H3,(H,29,33)/t25-,26?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).