[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate

C32H42N4O7S — CID 10349008

IUPAC[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)OC2CCCC2)cc1
InChIInChI=1S/C32H42N4O7S/c1-23-9-15-27(16-10-23)44(40,41)36-17-5-8-29(36)30(37)33-28(31(38)42-25-6-3-4-7-25)22-24-11-13-26(14-12-24)43-32(39)35-20-18-34(2)19-21-35/h9-16,25,28-29H,3-8,17-22H2,1-2H3,(H,33,37)/t28-,29-/m0/s1
InChIKeyBBFPIKFCYQOVNC-VMPREFPWSA-N
MW626.78 g/mol
LogP3.11
Rot. Bonds9

About [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate

[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 10349008) has the molecular formula C32H42N4O7S and a molecular weight of 626.78 g/mol. Its IUPAC name is [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
PubChem CID10349008
Molecular FormulaC32H42N4O7S
Molecular Weight626.78 g/mol
Exact Mass626.28
IUPAC Name[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)OC2CCCC2)cc1
InChIInChI=1S/C32H42N4O7S/c1-23-9-15-27(16-10-23)44(40,41)36-17-5-8-29(36)30(37)33-28(31(38)42-25-6-3-4-7-25)22-24-11-13-26(14-12-24)43-32(39)35-20-18-34(2)19-21-35/h9-16,25,28-29H,3-8,17-22H2,1-2H3,(H,33,37)/t28-,29-/m0/s1
InChIKeyBBFPIKFCYQOVNC-VMPREFPWSA-N
XLogP3.11
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate (CID 10349008) is [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)OC2CCCC2)cc1.
What is the InChIKey of [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is BBFPIKFCYQOVNC-VMPREFPWSA-N. The full InChI is InChI=1S/C32H42N4O7S/c1-23-9-15-27(16-10-23)44(40,41)36-17-5-8-29(36)30(37)33-28(31(38)42-25-6-3-4-7-25)22-24-11-13-26(14-12-24)43-32(39)35-20-18-34(2)19-21-35/h9-16,25,28-29H,3-8,17-22H2,1-2H3,(H,33,37)/t28-,29-/m0/s1.
What are the key properties of [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 626.78 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 10349008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).