ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate

C34H34BrClN4O4S — CID 70909392

IUPACethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CCN(C(=O)C2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C34H34BrClN4O4S/c1-3-44-33(43)38-25-14-15-39(20-25)32(42)34(45-26-11-4-21(2)5-12-26)17-30(41)40(19-22-6-8-23(35)9-7-22)31(34)28-18-37-29-16-24(36)10-13-27(28)29/h4-13,16,18,25,31,37H,3,14-15,17,19-20H2,1-2H3,(H,38,43)/t25-,31-,34?/m0/s1
InChIKeyNYHKTGBQSYIRFL-PUEMZFIESA-N
MW710.09 g/mol
LogP7.24
Rot. Bonds8

About ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate

ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 70909392) has the molecular formula C34H34BrClN4O4S and a molecular weight of 710.09 g/mol. Its IUPAC name is ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID70909392
Molecular FormulaC34H34BrClN4O4S
Molecular Weight710.09 g/mol
Exact Mass708.12
IUPAC Nameethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CCN(C(=O)C2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C34H34BrClN4O4S/c1-3-44-33(43)38-25-14-15-39(20-25)32(42)34(45-26-11-4-21(2)5-12-26)17-30(41)40(19-22-6-8-23(35)9-7-22)31(34)28-18-37-29-16-24(36)10-13-27(28)29/h4-13,16,18,25,31,37H,3,14-15,17,19-20H2,1-2H3,(H,38,43)/t25-,31-,34?/m0/s1
InChIKeyNYHKTGBQSYIRFL-PUEMZFIESA-N
XLogP7.24
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.09
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate (CID 70909392) is ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate is CCOC(=O)N[C@H]1CCN(C(=O)C2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1.
What is the InChIKey of ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NYHKTGBQSYIRFL-PUEMZFIESA-N. The full InChI is InChI=1S/C34H34BrClN4O4S/c1-3-44-33(43)38-25-14-15-39(20-25)32(42)34(45-26-11-4-21(2)5-12-26)17-30(41)40(19-22-6-8-23(35)9-7-22)31(34)28-18-37-29-16-24(36)10-13-27(28)29/h4-13,16,18,25,31,37H,3,14-15,17,19-20H2,1-2H3,(H,38,43)/t25-,31-,34?/m0/s1.
What are the key properties of ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate?
ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 710.09 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70909392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).