tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C26H38N2O6S — CID 70930667

IUPACtert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(CNS(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6S/c1-6-7-17-33-24(19-27-35(30,31)22-15-13-21(32-5)14-16-22)23(18-20-11-9-8-10-12-20)28-25(29)34-26(2,3)4/h8-16,23-24,27H,6-7,17-19H2,1-5H3,(H,28,29)
InChIKeyDRKMDGQPLZSUNM-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.29
Rot. Bonds13

About tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 70930667) has the molecular formula C26H38N2O6S and a molecular weight of 506.67 g/mol. Its IUPAC name is tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID70930667
Molecular FormulaC26H38N2O6S
Molecular Weight506.67 g/mol
Exact Mass506.25
IUPAC Nametert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCCCOC(CNS(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6S/c1-6-7-17-33-24(19-27-35(30,31)22-15-13-21(32-5)14-16-22)23(18-20-11-9-8-10-12-20)28-25(29)34-26(2,3)4/h8-16,23-24,27H,6-7,17-19H2,1-5H3,(H,28,29)
InChIKeyDRKMDGQPLZSUNM-UHFFFAOYSA-N
XLogP4.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-butoxy-4-[[2-(dibutoxyphosphorylmethoxy)-2-methylpropyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 89341457
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69224845
tert-butyl N-[(2S,3S)-1-[[(3R)-4-[butyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90957680
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 70930667) is tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is CCCCOC(CNS(=O)(=O)c1ccc(OC)cc1)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is DRKMDGQPLZSUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6S/c1-6-7-17-33-24(19-27-35(30,31)22-15-13-21(32-5)14-16-22)23(18-20-11-9-8-10-12-20)28-25(29)34-26(2,3)4/h8-16,23-24,27H,6-7,17-19H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 506.67 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70930667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).