(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

C30H29BrClN3O4S — CID 66754870

IUPAC(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCC(O)CO)CC(=O)N(Cc3ccc(Br)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C30H29BrClN3O4S/c1-18-2-9-23(10-3-18)40-30(29(39)34-14-22(37)17-36)13-27(38)35(16-19-4-6-20(31)7-5-19)28(30)25-15-33-26-12-21(32)8-11-24(25)26/h2-12,15,22,28,33,36-37H,13-14,16-17H2,1H3,(H,34,39)/t22?,28-,30-/m1/s1
InChIKeyIYANKSIUATYCPO-XRGUAGCVSA-N
MW643.00 g/mol
LogP5.37
Rot. Bonds9

About (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 66754870) has the molecular formula C30H29BrClN3O4S and a molecular weight of 643.00 g/mol. Its IUPAC name is (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
PubChem CID66754870
Molecular FormulaC30H29BrClN3O4S
Molecular Weight643.00 g/mol
Exact Mass641.08
IUPAC Name(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCC(O)CO)CC(=O)N(Cc3ccc(Br)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C30H29BrClN3O4S/c1-18-2-9-23(10-3-18)40-30(29(39)34-14-22(37)17-36)13-27(38)35(16-19-4-6-20(31)7-5-19)28(30)25-15-33-26-12-21(32)8-11-24(25)26/h2-12,15,22,28,33,36-37H,13-14,16-17H2,1H3,(H,34,39)/t22?,28-,30-/m1/s1
InChIKeyIYANKSIUATYCPO-XRGUAGCVSA-N
XLogP5.37
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (CID 66754870) is (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCC(O)CO)CC(=O)N(Cc3ccc(Br)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IYANKSIUATYCPO-XRGUAGCVSA-N. The full InChI is InChI=1S/C30H29BrClN3O4S/c1-18-2-9-23(10-3-18)40-30(29(39)34-14-22(37)17-36)13-27(38)35(16-19-4-6-20(31)7-5-19)28(30)25-15-33-26-12-21(32)8-11-24(25)26/h2-12,15,22,28,33,36-37H,13-14,16-17H2,1H3,(H,34,39)/t22?,28-,30-/m1/s1.
What are the key properties of (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 643.00 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2,3-dihydroxypropyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 66754870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).