(2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

C23H36N4O6 — CID 144719535

About (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

(2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 144719535) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• PubChem CID: 144719535
• Molecular Formula: C23H36N4O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.26
• IUPAC Name: (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC1=CCCCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C23H36N4O6/c1-16(25-20(29)14-27-8-10-32-11-9-27)22(31)24-13-19(28)26-18(21(30)23(2)15-33-23)12-17-6-4-3-5-7-17/h6,16,18H,3-5,7-15H2,1-2H3,(H,24,31)(H,25,29)(H,26,28)/t16-,18-,23+/m0/s1
• InChIKey: BIHYMUVHQAZOMI-TXBYWVTISA-N
• XLogP: -0.33
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 144719535) is (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)NCC(=O)N[C@@H](CC1=CCCCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The InChIKey is BIHYMUVHQAZOMI-TXBYWVTISA-N. The full InChI is InChI=1S/C23H36N4O6/c1-16(25-20(29)14-27-8-10-32-11-9-27)22(31)24-13-19(28)26-18(21(30)23(2)15-33-23)12-17-6-4-3-5-7-17/h6,16,18H,3-5,7-15H2,1-2H3,(H,24,31)(H,25,29)(H,26,28)/t16-,18-,23+/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

(2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 464.56 g/mol, XLogP of -0.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 144719535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).