N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C32H41ClN4O3S — CID 44534522

IUPACN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC[C@@H]3CCCN3C)c(Cl)c2)C1
InChIInChI=1S/C32H41ClN4O3S/c1-21(2)15-27(35-32(39)30-17-23-7-4-5-9-29(23)41-30)31(38)34-24-12-14-37(19-24)18-22-10-11-28(26(33)16-22)40-20-25-8-6-13-36(25)3/h4-5,7,9-11,16-17,21,24-25,27H,6,8,12-15,18-20H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1
InChIKeyMMUBKUKLVTZZLG-KLJDGLGGSA-N
MW597.23 g/mol
LogP5.56
Rot. Bonds11

About N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44534522) has the molecular formula C32H41ClN4O3S and a molecular weight of 597.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID44534522
Molecular FormulaC32H41ClN4O3S
Molecular Weight597.23 g/mol
Exact Mass596.26
IUPAC NameN-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC[C@@H]3CCCN3C)c(Cl)c2)C1
InChIInChI=1S/C32H41ClN4O3S/c1-21(2)15-27(35-32(39)30-17-23-7-4-5-9-29(23)41-30)31(38)34-24-12-14-37(19-24)18-22-10-11-28(26(33)16-22)40-20-25-8-6-13-36(25)3/h4-5,7,9-11,16-17,21,24-25,27H,6,8,12-15,18-20H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1
InChIKeyMMUBKUKLVTZZLG-KLJDGLGGSA-N
XLogP5.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.23
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 44534522) is N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OC[C@@H]3CCCN3C)c(Cl)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is MMUBKUKLVTZZLG-KLJDGLGGSA-N. The full InChI is InChI=1S/C32H41ClN4O3S/c1-21(2)15-27(35-32(39)30-17-23-7-4-5-9-29(23)41-30)31(38)34-24-12-14-37(19-24)18-22-10-11-28(26(33)16-22)40-20-25-8-6-13-36(25)3/h4-5,7,9-11,16-17,21,24-25,27H,6,8,12-15,18-20H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.23 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44534522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).