tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

C30H43N3O6S — CID 22996511

IUPACtert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)CCC(C)(C)CCCC#N)cc1
InChIInChI=1S/C30H43N3O6S/c1-28(2,3)39-27(35)32-30(22-23-12-8-7-9-13-23,26(34)18-20-29(4,5)19-10-11-21-31)33-40(36,37)25-16-14-24(38-6)15-17-25/h7-9,12-17,26,33-34H,10-11,18-20,22H2,1-6H3,(H,32,35)
InChIKeySFUNQRWVCURKSR-UHFFFAOYSA-N
MW573.76 g/mol
LogP5.30
Rot. Bonds14

About tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (PubChem CID 22996511) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
PubChem CID22996511
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC Nametert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)CCC(C)(C)CCCC#N)cc1
InChIInChI=1S/C30H43N3O6S/c1-28(2,3)39-27(35)32-30(22-23-12-8-7-9-13-23,26(34)18-20-29(4,5)19-10-11-21-31)33-40(36,37)25-16-14-24(38-6)15-17-25/h7-9,12-17,26,33-34H,10-11,18-20,22H2,1-6H3,(H,32,35)
InChIKeySFUNQRWVCURKSR-UHFFFAOYSA-N
XLogP5.30
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-cyclopentyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997210
tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997086
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate
CID 91280842
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
CID 90715606
ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate
CID 91125950
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012199
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
tert-butyl N-[4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 90770515
tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 70930667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (CID 22996511) is tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)(NC(=O)OC(C)(C)C)C(O)CCC(C)(C)CCCC#N)cc1.
What is the InChIKey of tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?
The InChIKey is SFUNQRWVCURKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-28(2,3)39-27(35)32-30(22-23-12-8-7-9-13-23,26(34)18-20-29(4,5)19-10-11-21-31)33-40(36,37)25-16-14-24(38-6)15-17-25/h7-9,12-17,26,33-34H,10-11,18-20,22H2,1-6H3,(H,32,35).
What are the key properties of tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?
tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate has a molecular weight of 573.76 g/mol, XLogP of 5.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-cyano-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 22996511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).