N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H39BrN4O3S — CID 44568526

IUPACN-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]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(CCc2ccc(O[C@@H]3CCNC3)c(Br)c2)C1
InChIInChI=1S/C31H39BrN4O3S/c1-20(2)15-26(35-31(38)29-17-22-5-3-4-6-28(22)40-29)30(37)34-23-11-14-36(19-23)13-10-21-7-8-27(25(32)16-21)39-24-9-12-33-18-24/h3-8,16-17,20,23-24,26,33H,9-15,18-19H2,1-2H3,(H,34,37)(H,35,38)/t23-,24+,26-/m0/s1
InChIKeyXSZRNBWOUMLAEQ-GSLIJJQTSA-N
MW627.65 g/mol
LogP4.98
Rot. Bonds11

About N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44568526) has the molecular formula C31H39BrN4O3S and a molecular weight of 627.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID44568526
Molecular FormulaC31H39BrN4O3S
Molecular Weight627.65 g/mol
Exact Mass626.19
IUPAC NameN-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]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(CCc2ccc(O[C@@H]3CCNC3)c(Br)c2)C1
InChIInChI=1S/C31H39BrN4O3S/c1-20(2)15-26(35-31(38)29-17-22-5-3-4-6-28(22)40-29)30(37)34-23-11-14-36(19-23)13-10-21-7-8-27(25(32)16-21)39-24-9-12-33-18-24/h3-8,16-17,20,23-24,26,33H,9-15,18-19H2,1-2H3,(H,34,37)(H,35,38)/t23-,24+,26-/m0/s1
InChIKeyXSZRNBWOUMLAEQ-GSLIJJQTSA-N
XLogP4.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 44568526) is N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]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-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]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(CCc2ccc(O[C@@H]3CCNC3)c(Br)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XSZRNBWOUMLAEQ-GSLIJJQTSA-N. The full InChI is InChI=1S/C31H39BrN4O3S/c1-20(2)15-26(35-31(38)29-17-22-5-3-4-6-28(22)40-29)30(37)34-23-11-14-36(19-23)13-10-21-7-8-27(25(32)16-21)39-24-9-12-33-18-24/h3-8,16-17,20,23-24,26,33H,9-15,18-19H2,1-2H3,(H,34,37)(H,35,38)/t23-,24+,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 627.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[2-[3-bromo-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44568526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).