(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid

C24H35N3O8S — CID 140895512

IUPAC(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35N3O8S/c1-24(2,3)35-22(29)26-18-11-9-17(10-12-18)25-21(28)20-13-19(36(31,32)33)14-27(20)23(30)34-15-16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3,(H,25,28)(H,26,29)(H,31,32,33)/t17?,18?,19-,20+/m1/s1
InChIKeyOJLWIYQEUYWXMR-TUNPWDSISA-N
MW525.62 g/mol
LogP2.61
Rot. Bonds6

About (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid

(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid (PubChem CID 140895512) has the molecular formula C24H35N3O8S and a molecular weight of 525.62 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
PubChem CID140895512
Molecular FormulaC24H35N3O8S
Molecular Weight525.62 g/mol
Exact Mass525.21
IUPAC Name(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35N3O8S/c1-24(2,3)35-22(29)26-18-11-9-17(10-12-18)25-21(28)20-13-19(36(31,32)33)14-27(20)23(30)34-15-16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3,(H,25,28)(H,26,29)(H,31,32,33)/t17?,18?,19-,20+/m1/s1
InChIKeyOJLWIYQEUYWXMR-TUNPWDSISA-N
XLogP2.61
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl N-[(1S,3S)-3-[[(2-phenylacetyl)amino]carbamoyl]cyclopentyl]carbamate
CID 59028706
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid?
The IUPAC name of (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid (CID 140895512) is (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid?
The canonical SMILES for (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid is CC(C)(C)OC(=O)NC1CCC(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)O)CN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid?
The InChIKey is OJLWIYQEUYWXMR-TUNPWDSISA-N. The full InChI is InChI=1S/C24H35N3O8S/c1-24(2,3)35-22(29)26-18-11-9-17(10-12-18)25-21(28)20-13-19(36(31,32)33)14-27(20)23(30)34-15-16-7-5-4-6-8-16/h4-8,17-20H,9-15H2,1-3H3,(H,25,28)(H,26,29)(H,31,32,33)/t17?,18?,19-,20+/m1/s1.
What are the key properties of (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid?
(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid has a molecular weight of 525.62 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140895512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).