[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C31H39N7O7S — CID 91384126

IUPAC[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C31H39N7O7S/c1-22(2)44-30(40)26(38(29(39)25-7-6-15-32-25)46(42,43)28-13-16-35(3)34-28)21-23-9-11-24(12-10-23)45-31(41)37-19-17-36(18-20-37)27-8-4-5-14-33-27/h4-5,8-14,16,22,25-26,32H,6-7,15,17-21H2,1-3H3/t25-,26-/m0/s1
InChIKeyFORWWUJZWBRFIK-UIOOFZCWSA-N
MW653.76 g/mol
LogP1.97
Rot. Bonds10

About [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 91384126) has the molecular formula C31H39N7O7S and a molecular weight of 653.76 g/mol. Its IUPAC name is [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID91384126
Molecular FormulaC31H39N7O7S
Molecular Weight653.76 g/mol
Exact Mass653.26
IUPAC Name[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C31H39N7O7S/c1-22(2)44-30(40)26(38(29(39)25-7-6-15-32-25)46(42,43)28-13-16-35(3)34-28)21-23-9-11-24(12-10-23)45-31(41)37-19-17-36(18-20-37)27-8-4-5-14-33-27/h4-5,8-14,16,22,25-26,32H,6-7,15,17-21H2,1-3H3/t25-,26-/m0/s1
InChIKeyFORWWUJZWBRFIK-UIOOFZCWSA-N
XLogP1.97
TPSA156.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

[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
(2S)-2-[(4-bromophenyl)sulfonyl-[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 69347588
(2S)-2-[[(2S)-4,4-dimethyl-1,3-thiazolidine-2-carbonyl]-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 69038886
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 22901170
(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 142677578
(2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 22901146
[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 11386471
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 91384126) is [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)N(C(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccn(C)n1.
What is the InChIKey of [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is FORWWUJZWBRFIK-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H39N7O7S/c1-22(2)44-30(40)26(38(29(39)25-7-6-15-32-25)46(42,43)28-13-16-35(3)34-28)21-23-9-11-24(12-10-23)45-31(41)37-19-17-36(18-20-37)27-8-4-5-14-33-27/h4-5,8-14,16,22,25-26,32H,6-7,15,17-21H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
[4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 653.76 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(1-methylpyrazol-3-yl)sulfonyl-[(2S)-pyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 91384126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).