N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C35H41N5O3S — CID 68731081

IUPACN-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](C)CCc3ccc(NCc4cccc(N(C)C)c4)c(O)c3)c2)n1
InChIInChI=1S/C35H41N5O3S/c1-23(13-14-25-15-16-30(32(41)19-25)36-21-26-8-5-11-29(18-26)39(3)4)37-33(42)27-9-6-10-28(20-27)35(43)40-17-7-12-31(40)34-38-24(2)22-44-34/h5-6,8-11,15-16,18-20,22-23,31,36,41H,7,12-14,17,21H2,1-4H3,(H,37,42)/t23-,31+/m0/s1
InChIKeyGXTZMQFWWMWFGV-GTYOFVGBSA-N
MW611.81 g/mol
LogP6.56
Rot. Bonds11

About N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68731081) has the molecular formula C35H41N5O3S and a molecular weight of 611.81 g/mol. Its IUPAC name is N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID68731081
Molecular FormulaC35H41N5O3S
Molecular Weight611.81 g/mol
Exact Mass611.29
IUPAC NameN-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](C)CCc3ccc(NCc4cccc(N(C)C)c4)c(O)c3)c2)n1
InChIInChI=1S/C35H41N5O3S/c1-23(13-14-25-15-16-30(32(41)19-25)36-21-26-8-5-11-29(18-26)39(3)4)37-33(42)27-9-6-10-28(20-27)35(43)40-17-7-12-31(40)34-38-24(2)22-44-34/h5-6,8-11,15-16,18-20,22-23,31,36,41H,7,12-14,17,21H2,1-4H3,(H,37,42)/t23-,31+/m0/s1
InChIKeyGXTZMQFWWMWFGV-GTYOFVGBSA-N
XLogP6.56
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68731081) is N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](C)CCc3ccc(NCc4cccc(N(C)C)c4)c(O)c3)c2)n1.
What is the InChIKey of N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is GXTZMQFWWMWFGV-GTYOFVGBSA-N. The full InChI is InChI=1S/C35H41N5O3S/c1-23(13-14-25-15-16-30(32(41)19-25)36-21-26-8-5-11-29(18-26)39(3)4)37-33(42)27-9-6-10-28(20-27)35(43)40-17-7-12-31(40)34-38-24(2)22-44-34/h5-6,8-11,15-16,18-20,22-23,31,36,41H,7,12-14,17,21H2,1-4H3,(H,37,42)/t23-,31+/m0/s1.
What are the key properties of N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 611.81 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68731081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).