(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

C23H36F4N4O8 — CID 90041461

IUPAC(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@]1(C)CO1
InChIInChI=1S/C23H36F4N4O8/c1-13(2)8-14(18(33)23(3)12-39-23)29-20(35)16(11-38-22(26)27)30-19(34)15(10-37-21(24)25)28-17(32)9-31-4-6-36-7-5-31/h13-16,21-22H,4-12H2,1-3H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,16-,23-/m0/s1
InChIKeyLDTQFRDSAJIJPS-YQSSMULNSA-N
MW572.55 g/mol
LogP-0.34
Rot. Bonds17

About (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 90041461) has the molecular formula C23H36F4N4O8 and a molecular weight of 572.55 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
PubChem CID90041461
Molecular FormulaC23H36F4N4O8
Molecular Weight572.55 g/mol
Exact Mass572.25
IUPAC Name(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@]1(C)CO1
InChIInChI=1S/C23H36F4N4O8/c1-13(2)8-14(18(33)23(3)12-39-23)29-20(35)16(11-38-22(26)27)30-19(34)15(10-37-21(24)25)28-17(32)9-31-4-6-36-7-5-31/h13-16,21-22H,4-12H2,1-3H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,16-,23-/m0/s1
InChIKeyLDTQFRDSAJIJPS-YQSSMULNSA-N
XLogP-0.34
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]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)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 90041461) is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is CC(C)C[C@H](NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@]1(C)CO1.
What is the InChIKey of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
The InChIKey is LDTQFRDSAJIJPS-YQSSMULNSA-N. The full InChI is InChI=1S/C23H36F4N4O8/c1-13(2)8-14(18(33)23(3)12-39-23)29-20(35)16(11-38-22(26)27)30-19(34)15(10-37-21(24)25)28-17(32)9-31-4-6-36-7-5-31/h13-16,21-22H,4-12H2,1-3H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,16-,23-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 572.55 g/mol, XLogP of -0.34, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 90041461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).