(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine

C26H32ClN4O9S2- — CID 22901064

IUPAC(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine
SMILESCC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(NS(=O)[O-])c1
InChIInChI=1S/C26H33ClN4O9S2/c1-16(2)39-25(33)22(14-17-7-9-18(10-8-17)40-26(34)30(3)4)28-24(32)23-6-5-13-31(23)42(37,38)19-11-12-20(27)21(15-19)29-41(35)36/h7-12,15-16,22-23,29H,5-6,13-14H2,1-4H3,(H,28,32)(H,35,36)/p-1/t22-,23-/m0/s1
InChIKeyBABASADGVTYOEU-GOTSBHOMSA-M
MW644.15 g/mol
LogP2.44
Rot. Bonds11

About (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine

(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine (PubChem CID 22901064) has the molecular formula C26H32ClN4O9S2- and a molecular weight of 644.15 g/mol. Its IUPAC name is (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine
PubChem CID22901064
Molecular FormulaC26H32ClN4O9S2-
Molecular Weight644.15 g/mol
Exact Mass643.13
IUPAC Name(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine
SMILESCC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(NS(=O)[O-])c1
InChIInChI=1S/C26H33ClN4O9S2/c1-16(2)39-25(33)22(14-17-7-9-18(10-8-17)40-26(34)30(3)4)28-24(32)23-6-5-13-31(23)42(37,38)19-11-12-20(27)21(15-19)29-41(35)36/h7-12,15-16,22-23,29H,5-6,13-14H2,1-4H3,(H,28,32)(H,35,36)/p-1/t22-,23-/m0/s1
InChIKeyBABASADGVTYOEU-GOTSBHOMSA-M
XLogP2.44
TPSA174.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.15
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 22901217
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 22901171
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
[4-[(2S)-2-[[(2S)-4-[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 90919263
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901114
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine?
The IUPAC name of (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine (CID 22901064) is (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine.
What is the SMILES notation for (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine?
The canonical SMILES for (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine is CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(NS(=O)[O-])c1.
What is the InChIKey of (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine?
The InChIKey is BABASADGVTYOEU-GOTSBHOMSA-M. The full InChI is InChI=1S/C26H33ClN4O9S2/c1-16(2)39-25(33)22(14-17-7-9-18(10-8-17)40-26(34)30(3)4)28-24(32)23-6-5-13-31(23)42(37,38)19-11-12-20(27)21(15-19)29-41(35)36/h7-12,15-16,22-23,29H,5-6,13-14H2,1-4H3,(H,28,32)(H,35,36)/p-1/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine?
(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine has a molecular weight of 644.15 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine is sourced from PubChem (CID 22901064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).