(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide

C23H36F4N4O8 — CID 90041460

IUPAC(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide
SMILESCOC(F)(F)[C@@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C23H36F4N4O8/c1-13(2)9-14(18(33)22(3)12-39-22)29-20(35)17(23(26,27)36-4)30-19(34)15(11-38-21(24)25)28-16(32)10-31-5-7-37-8-6-31/h13-15,17,21H,5-12H2,1-4H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,17-,22+/m0/s1
InChIKeyNAAPNFYBWGYRBG-JWUHVGAXSA-N
MW572.55 g/mol
LogP-0.34
Rot. Bonds16

About (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide

(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide (PubChem CID 90041460) has the molecular formula C23H36F4N4O8 and a molecular weight of 572.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide
PubChem CID90041460
Molecular FormulaC23H36F4N4O8
Molecular Weight572.55 g/mol
Exact Mass572.25
IUPAC Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide
SMILESCOC(F)(F)[C@@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C23H36F4N4O8/c1-13(2)9-14(18(33)22(3)12-39-22)29-20(35)17(23(26,27)36-4)30-19(34)15(11-38-21(24)25)28-16(32)10-31-5-7-37-8-6-31/h13-15,17,21H,5-12H2,1-4H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,17-,22+/m0/s1
InChIKeyNAAPNFYBWGYRBG-JWUHVGAXSA-N
XLogP-0.34
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide (CID 90041460) is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide is COC(F)(F)[C@@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide?
The InChIKey is NAAPNFYBWGYRBG-JWUHVGAXSA-N. The full InChI is InChI=1S/C23H36F4N4O8/c1-13(2)9-14(18(33)22(3)12-39-22)29-20(35)17(23(26,27)36-4)30-19(34)15(11-38-21(24)25)28-16(32)10-31-5-7-37-8-6-31/h13-15,17,21H,5-12H2,1-4H3,(H,28,32)(H,29,35)(H,30,34)/t14-,15-,17-,22+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide?
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide has a molecular weight of 572.55 g/mol, XLogP of -0.34, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxy-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 90041460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).