N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide

C29H37N3O3 — CID 93129415

IUPACN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCC[C@@H](C(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C29H37N3O3/c1-7-25(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-23-18-24(15-16-26(23)31(5)6)30-28(33)27-14-11-17-35-27/h8-18,20-21,25H,7,19H2,1-6H3,(H,30,33)/t21-,25+/m0/s1
InChIKeyNRCASLSKLUYBQY-SQJMNOBHSA-N
MW475.63 g/mol
LogP6.16
Rot. Bonds10

About N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 93129415) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID93129415
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCC[C@@H](C(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1
InChIInChI=1S/C29H37N3O3/c1-7-25(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-23-18-24(15-16-26(23)31(5)6)30-28(33)27-14-11-17-35-27/h8-18,20-21,25H,7,19H2,1-6H3,(H,30,33)/t21-,25+/m0/s1
InChIKeyNRCASLSKLUYBQY-SQJMNOBHSA-N
XLogP6.16
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129409
(2R)-N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129407
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
N-[4-(dimethylamino)-3-[[3-methylbutan-2-yl(2-phenylbutanoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138720
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129419
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817506
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[2-[[(2R)-2-phenylbutanoyl]amino]phenyl]furan-2-carboxamide
CID 839587
N-[3-amino-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 91676109
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-phenylbutanamide
CID 46137649
(2S)-N-cyclopropyl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93128996

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 93129415) is N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide is CC[C@@H](C(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)[C@@H](C)C(C)C)c1ccccc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is NRCASLSKLUYBQY-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-7-25(22-12-9-8-10-13-22)29(34)32(21(4)20(2)3)19-23-18-24(15-16-26(23)31(5)6)30-28(33)27-14-11-17-35-27/h8-18,20-21,25H,7,19H2,1-6H3,(H,30,33)/t21-,25+/m0/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 93129415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).