(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide

C32H51ClN4O5S — CID 118373768

IUPAC(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide
SMILESCC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NCCO)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C32H51ClN4O5S/c1-32(2)19-24(14-17-42-32)29(23-8-11-25(33)12-9-23)30(34-15-16-38)31(39)36-28-7-3-5-22(28)10-13-27-20-35-26-6-4-18-43(40,41)37(27)21-26/h8-9,11-12,22,24,26-30,34-35,38H,3-7,10,13-21H2,1-2H3,(H,36,39)/t22-,24?,26-,27+,28+,29+,30+/m1/s1
InChIKeyVGAQLGSYLHJLIO-KIAYVKBLSA-N
MW639.30 g/mol
LogP3.41
Rot. Bonds11

About (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide

(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide (PubChem CID 118373768) has the molecular formula C32H51ClN4O5S and a molecular weight of 639.30 g/mol. Its IUPAC name is (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide.

Molecular Properties

Compound Name(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide
PubChem CID118373768
Molecular FormulaC32H51ClN4O5S
Molecular Weight639.30 g/mol
Exact Mass638.33
IUPAC Name(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide
SMILESCC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NCCO)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C32H51ClN4O5S/c1-32(2)19-24(14-17-42-32)29(23-8-11-25(33)12-9-23)30(34-15-16-38)31(39)36-28-7-3-5-22(28)10-13-27-20-35-26-6-4-18-43(40,41)37(27)21-26/h8-9,11-12,22,24,26-30,34-35,38H,3-7,10,13-21H2,1-2H3,(H,36,39)/t22-,24?,26-,27+,28+,29+,30+/m1/s1
InChIKeyVGAQLGSYLHJLIO-KIAYVKBLSA-N
XLogP3.41
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.30
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide?
The IUPAC name of (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide (CID 118373768) is (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide.
What is the SMILES notation for (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide?
The canonical SMILES for (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide is CC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NCCO)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1.
What is the InChIKey of (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide?
The InChIKey is VGAQLGSYLHJLIO-KIAYVKBLSA-N. The full InChI is InChI=1S/C32H51ClN4O5S/c1-32(2)19-24(14-17-42-32)29(23-8-11-25(33)12-9-23)30(34-15-16-38)31(39)36-28-7-3-5-22(28)10-13-27-20-35-26-6-4-18-43(40,41)37(27)21-26/h8-9,11-12,22,24,26-30,34-35,38H,3-7,10,13-21H2,1-2H3,(H,36,39)/t22-,24?,26-,27+,28+,29+,30+/m1/s1.
What are the key properties of (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide?
(2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide has a molecular weight of 639.30 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]-2-(2-hydroxyethylamino)propanamide is sourced from PubChem (CID 118373768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).