N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C33H43N5O3S — CID 23626108

IUPACN-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C[C@H](C)N1
InChIInChI=1S/C33H43N5O3S/c1-23-21-38(22-24(2)35-23)18-10-17-34-30(39)27(19-25-11-4-3-5-12-25)36-32(41)33(15-8-9-16-33)37-31(40)29-20-26-13-6-7-14-28(26)42-29/h3-7,11-14,20,23-24,27,35H,8-10,15-19,21-22H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t23-,24+,27-/m1/s1
InChIKeyRDVNPVSXZAOSBC-ONBPZOJHSA-N
MW589.81 g/mol
LogP3.86
Rot. Bonds11

About N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23626108) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23626108
Molecular FormulaC33H43N5O3S
Molecular Weight589.81 g/mol
Exact Mass589.31
IUPAC NameN-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C[C@H](C)N1
InChIInChI=1S/C33H43N5O3S/c1-23-21-38(22-24(2)35-23)18-10-17-34-30(39)27(19-25-11-4-3-5-12-25)36-32(41)33(15-8-9-16-33)37-31(40)29-20-26-13-6-7-14-28(26)42-29/h3-7,11-14,20,23-24,27,35H,8-10,15-19,21-22H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t23-,24+,27-/m1/s1
InChIKeyRDVNPVSXZAOSBC-ONBPZOJHSA-N
XLogP3.86
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.81
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23626108) is N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is C[C@@H]1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C[C@H](C)N1.
What is the InChIKey of N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RDVNPVSXZAOSBC-ONBPZOJHSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-23-21-38(22-24(2)35-23)18-10-17-34-30(39)27(19-25-11-4-3-5-12-25)36-32(41)33(15-8-9-16-33)37-31(40)29-20-26-13-6-7-14-28(26)42-29/h3-7,11-14,20,23-24,27,35H,8-10,15-19,21-22H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t23-,24+,27-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 589.81 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23626108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).