methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C25H36BrN3O7S — CID 59907025

IUPACmethyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C25H36BrN3O7S/c1-25(2,3)36-24(32)27-21(16-9-6-5-7-10-16)22(30)29-15-18(14-20(29)23(31)35-4)28-37(33,34)19-12-8-11-17(26)13-19/h8,11-13,16,18,20-21,28H,5-7,9-10,14-15H2,1-4H3,(H,27,32)/t18-,20+,21+/m1/s1
InChIKeyDBXZEOREJFIMJQ-GIVPXCGWSA-N
MW602.55 g/mol
LogP3.34
Rot. Bonds7

About methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 59907025) has the molecular formula C25H36BrN3O7S and a molecular weight of 602.55 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID59907025
Molecular FormulaC25H36BrN3O7S
Molecular Weight602.55 g/mol
Exact Mass601.15
IUPAC Namemethyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C25H36BrN3O7S/c1-25(2,3)36-24(32)27-21(16-9-6-5-7-10-16)22(30)29-15-18(14-20(29)23(31)35-4)28-37(33,34)19-12-8-11-17(26)13-19/h8,11-13,16,18,20-21,28H,5-7,9-10,14-15H2,1-4H3,(H,27,32)/t18-,20+,21+/m1/s1
InChIKeyDBXZEOREJFIMJQ-GIVPXCGWSA-N
XLogP3.34
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 20752668
tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017656
tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58606086
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate
CID 59907093
benzyl (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 118677402
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 122490820
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 59907025) is methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is DBXZEOREJFIMJQ-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H36BrN3O7S/c1-25(2,3)36-24(32)27-21(16-9-6-5-7-10-16)22(30)29-15-18(14-20(29)23(31)35-4)28-37(33,34)19-12-8-11-17(26)13-19/h8,11-13,16,18,20-21,28H,5-7,9-10,14-15H2,1-4H3,(H,27,32)/t18-,20+,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 602.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(3-bromophenyl)sulfonylamino]-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).