(2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

C31H30Cl2N4O4 — CID 118623018

About (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (PubChem CID 118623018) has the molecular formula C31H30Cl2N4O4 and a molecular weight of 593.51 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
• PubChem CID: 118623018
• Molecular Formula: C31H30Cl2N4O4
• Molecular Weight: 593.51 g/mol
• Exact Mass: 592.16
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
• SMILES: CCCC(C(=O)NCC(N)=O)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H30Cl2N4O4/c1-2-3-25(30(39)36-18-27(35)38)37-28(21-8-12-23(32)13-9-21)29(22-10-14-24(33)15-11-22)41-26(31(37)40)16-19-4-6-20(17-34)7-5-19/h4-15,25-26,28-29H,2-3,16,18H2,1H3,(H2,35,38)(H,36,39)/t25?,26-,28+,29-/m1/s1
• InChIKey: UDWYSSZKWZKYFF-SWMVTCDQSA-N
• XLogP: 4.89
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (CID 118623018) is (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is CCCC(C(=O)NCC(N)=O)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

The InChIKey is UDWYSSZKWZKYFF-SWMVTCDQSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4/c1-2-3-25(30(39)36-18-27(35)38)37-28(21-8-12-23(32)13-9-21)29(22-10-14-24(33)15-11-22)41-26(31(37)40)16-19-4-6-20(17-34)7-5-19/h4-15,25-26,28-29H,2-3,16,18H2,1H3,(H2,35,38)(H,36,39)/t25?,26-,28+,29-/m1/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?

(2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide has a molecular weight of 593.51 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is sourced from PubChem (CID 118623018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).