tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate

C32H49N3O6S — CID 67603032

IUPACtert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
SMILESCC(C)CCN(C(O)(CCNC(=O)CC(C)CCNC(=O)OC(C)(C)C)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49N3O6S/c1-25(2)18-22-35(42(39,40)28-15-11-8-12-16-28)32(38,24-27-13-9-7-10-14-27)19-21-33-29(36)23-26(3)17-20-34-30(37)41-31(4,5)6/h7-16,25-26,38H,17-24H2,1-6H3,(H,33,36)(H,34,37)
InChIKeyGYSAXOPQBUXCBQ-UHFFFAOYSA-N
MW603.83 g/mol
LogP5.10
Rot. Bonds16

About tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate

tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate (PubChem CID 67603032) has the molecular formula C32H49N3O6S and a molecular weight of 603.83 g/mol. Its IUPAC name is tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
PubChem CID67603032
Molecular FormulaC32H49N3O6S
Molecular Weight603.83 g/mol
Exact Mass603.33
IUPAC Nametert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
SMILESCC(C)CCN(C(O)(CCNC(=O)CC(C)CCNC(=O)OC(C)(C)C)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49N3O6S/c1-25(2)18-22-35(42(39,40)28-15-11-8-12-16-28)32(38,24-27-13-9-7-10-14-27)19-21-33-29(36)23-26(3)17-20-34-30(37)41-31(4,5)6/h7-16,25-26,38H,17-24H2,1-6H3,(H,33,36)(H,34,37)
InChIKeyGYSAXOPQBUXCBQ-UHFFFAOYSA-N
XLogP5.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate (CID 67603032) is tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate is CC(C)CCN(C(O)(CCNC(=O)CC(C)CCNC(=O)OC(C)(C)C)Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate?
The InChIKey is GYSAXOPQBUXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O6S/c1-25(2)18-22-35(42(39,40)28-15-11-8-12-16-28)32(38,24-27-13-9-7-10-14-27)19-21-33-29(36)23-26(3)17-20-34-30(37)41-31(4,5)6/h7-16,25-26,38H,17-24H2,1-6H3,(H,33,36)(H,34,37).
What are the key properties of tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate?
tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate has a molecular weight of 603.83 g/mol, XLogP of 5.10, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate is sourced from PubChem (CID 67603032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).