[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate

C30H31Cl2F2N3O5 — CID 67296645

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate
SMILESN#C[C@]1(c2ccc(Cl)cc2F)[C@H](C(CO)C2CC=CCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H31Cl2F2N3O5/c31-17-9-10-21(23(33)11-17)30(15-35)25(19-7-4-8-22(32)26(19)34)27(29(41)42-14-18(39)12-24(36)40)37-28(30)20(13-38)16-5-2-1-3-6-16/h1-2,4,7-11,16,18,20,25,27-28,37-39H,3,5-6,12-14H2,(H2,36,40)/t16?,18-,20?,25-,27+,28-,30+/m0/s1
InChIKeyLZZOELNPGWSIOS-WONVZWIGSA-N
MW622.50 g/mol
LogP3.90
Rot. Bonds10

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate (PubChem CID 67296645) has the molecular formula C30H31Cl2F2N3O5 and a molecular weight of 622.50 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate
PubChem CID67296645
Molecular FormulaC30H31Cl2F2N3O5
Molecular Weight622.50 g/mol
Exact Mass621.16
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate
SMILESN#C[C@]1(c2ccc(Cl)cc2F)[C@H](C(CO)C2CC=CCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C30H31Cl2F2N3O5/c31-17-9-10-21(23(33)11-17)30(15-35)25(19-7-4-8-22(32)26(19)34)27(29(41)42-14-18(39)12-24(36)40)37-28(30)20(13-38)16-5-2-1-3-6-16/h1-2,4,7-11,16,18,20,25,27-28,37-39H,3,5-6,12-14H2,(H2,36,40)/t16?,18-,20?,25-,27+,28-,30+/m0/s1
InChIKeyLZZOELNPGWSIOS-WONVZWIGSA-N
XLogP3.90
TPSA145.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.50
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate (CID 67296645) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate is N#C[C@]1(c2ccc(Cl)cc2F)[C@H](C(CO)C2CC=CCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate?
The InChIKey is LZZOELNPGWSIOS-WONVZWIGSA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O5/c31-17-9-10-21(23(33)11-17)30(15-35)25(19-7-4-8-22(32)26(19)34)27(29(41)42-14-18(39)12-24(36)40)37-28(30)20(13-38)16-5-2-1-3-6-16/h1-2,4,7-11,16,18,20,25,27-28,37-39H,3,5-6,12-14H2,(H2,36,40)/t16?,18-,20?,25-,27+,28-,30+/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 622.50 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).