[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C29H35N3O9S — CID 91340817

IUPAC[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N(OC(=O)N2CCC3(CC2)OCCO3)[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C29H35N3O9S/c1-21-9-11-23(12-10-21)42(36,37)32(41-28(35)31-16-13-29(14-17-31)38-18-19-39-29)25(20-22-6-3-2-4-7-22)27(34)40-26(33)24-8-5-15-30-24/h2-4,6-7,9-12,24-25,30H,5,8,13-20H2,1H3/t24-,25-/m0/s1
InChIKeyUUQMEDCWEOWWNI-DQEYMECFSA-N
MW601.68 g/mol
LogP2.31
Rot. Bonds8

About [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 91340817) has the molecular formula C29H35N3O9S and a molecular weight of 601.68 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID91340817
Molecular FormulaC29H35N3O9S
Molecular Weight601.68 g/mol
Exact Mass601.21
IUPAC Name[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)N(OC(=O)N2CCC3(CC2)OCCO3)[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C29H35N3O9S/c1-21-9-11-23(12-10-21)42(36,37)32(41-28(35)31-16-13-29(14-17-31)38-18-19-39-29)25(20-22-6-3-2-4-7-22)27(34)40-26(33)24-8-5-15-30-24/h2-4,6-7,9-12,24-25,30H,5,8,13-20H2,1H3/t24-,25-/m0/s1
InChIKeyUUQMEDCWEOWWNI-DQEYMECFSA-N
XLogP2.31
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91509193
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57211585
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
(2R)-2-[(4-benzoylpiperazine-1-carbonyl)oxy-[(2S)-pyrrolidine-2-carbonyl]amino]-2-(4-methylphenyl)sulfonyl-3-phenylpropanoic acid
CID 90723865
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
(2S)-N-(4-methylphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 131711845
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 91340817) is [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1ccc(S(=O)(=O)N(OC(=O)N2CCC3(CC2)OCCO3)[C@@H](Cc2ccccc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is UUQMEDCWEOWWNI-DQEYMECFSA-N. The full InChI is InChI=1S/C29H35N3O9S/c1-21-9-11-23(12-10-21)42(36,37)32(41-28(35)31-16-13-29(14-17-31)38-18-19-39-29)25(20-22-6-3-2-4-7-22)27(34)40-26(33)24-8-5-15-30-24/h2-4,6-7,9-12,24-25,30H,5,8,13-20H2,1H3/t24-,25-/m0/s1.
What are the key properties of [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
[(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]amino] 1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 91340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).