4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

C34H42N4O5S — CID 44527660

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc21
InChIInChI=1S/C34H42N4O5S/c1-5-37-17-15-28-30(37)20-25(21-31(28)38-16-10-18-44(38,41)42)33(40)36-29(19-24-11-7-6-8-12-24)32(39)23-35-34(2,3)26-13-9-14-27(22-26)43-4/h6-9,11-15,17,20-22,29,32,35,39H,5,10,16,18-19,23H2,1-4H3,(H,36,40)/t29-,32+/m0/s1
InChIKeyGXNKJOKZCCEPEJ-BHDXBOSCSA-N
MW618.80 g/mol
LogP4.44
Rot. Bonds12

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (PubChem CID 44527660) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
PubChem CID44527660
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc21
InChIInChI=1S/C34H42N4O5S/c1-5-37-17-15-28-30(37)20-25(21-31(28)38-16-10-18-44(38,41)42)33(40)36-29(19-24-11-7-6-8-12-24)32(39)23-35-34(2,3)26-13-9-14-27(22-26)43-4/h6-9,11-15,17,20-22,29,32,35,39H,5,10,16,18-19,23H2,1-4H3,(H,36,40)/t29-,32+/m0/s1
InChIKeyGXNKJOKZCCEPEJ-BHDXBOSCSA-N
XLogP4.44
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
CID 9938431
7,6,5 Tricyclic sulfonamide, 34
CID 11215318
6,6,5 Tricyclic sulfonamide, 21
CID 11467715
N-{(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-YL)-1H-indole-6-carboxamide
CID 44526776
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)indol-5-yl]carbamate
CID 14626816
N-(4-[6-(2-cyclopentylacetamido)indol-1-ylmethyl]-3-methoxybenzoyl)benzenesulphonamide
CID 14753021
N-(benzenesulfonyl)-4-[[3-butanoyl-6-[(2-cyclopentylacetyl)amino]indol-1-yl]methyl]-3-methoxybenzamide
CID 15013741
N-[4-[6-(N-Cyclopentylmethylcarbamoyl)-3-[2-(N-methylcarbamoyl)ethyl]indol-1-ylmethyl]-3-methoxybenzoyl]-2-methylbenzenesulphonamide
CID 15013783
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-morpholin-4-yl-3-oxopropyl)indole-6-carboxamide
CID 15013784
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)indole-6-carboxamide
CID 15013785
N-(cyclopentylmethyl)-3-[3-(dimethylamino)-2-methyl-3-oxopropyl]-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 15013791
3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 10394412

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (CID 44527660) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc21.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?
The InChIKey is GXNKJOKZCCEPEJ-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-5-37-17-15-28-30(37)20-25(21-31(28)38-16-10-18-44(38,41)42)33(40)36-29(19-24-11-7-6-8-12-24)32(39)23-35-34(2,3)26-13-9-14-27(22-26)43-4/h6-9,11-15,17,20-22,29,32,35,39H,5,10,16,18-19,23H2,1-4H3,(H,36,40)/t29-,32+/m0/s1.
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 44527660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).