N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

C30H40N4O3S — CID 46907359

IUPACN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C30H40N4O3S/c1-21(2)28(32-29(35)27-18-23-8-5-6-9-26(23)38-27)30(36)31-24-14-16-34(20-24)19-22-10-12-25(13-11-22)37-17-7-15-33(3)4/h5-6,8-13,18,21,24,28H,7,14-17,19-20H2,1-4H3,(H,31,36)(H,32,35)/t24-,28-/m0/s1
InChIKeySEZGALPGIRIHAV-CUBQBAPOSA-N
MW536.74 g/mol
LogP4.38
Rot. Bonds12

About N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 46907359) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID46907359
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C30H40N4O3S/c1-21(2)28(32-29(35)27-18-23-8-5-6-9-26(23)38-27)30(36)31-24-14-16-34(20-24)19-22-10-12-25(13-11-22)37-17-7-15-33(3)4/h5-6,8-13,18,21,24,28H,7,14-17,19-20H2,1-4H3,(H,31,36)(H,32,35)/t24-,28-/m0/s1
InChIKeySEZGALPGIRIHAV-CUBQBAPOSA-N
XLogP4.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.38
H-Bond Donors ≤ 52
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-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (CID 46907359) is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SEZGALPGIRIHAV-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-21(2)28(32-29(35)27-18-23-8-5-6-9-26(23)38-27)30(36)31-24-14-16-34(20-24)19-22-10-12-25(13-11-22)37-17-7-15-33(3)4/h5-6,8-13,18,21,24,28H,7,14-17,19-20H2,1-4H3,(H,31,36)(H,32,35)/t24-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 4.38, 12 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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46907359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).