(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

C31H39F6N5O10 — CID 144576428

IUPAC(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
SMILESC[C@]1(C(=O)[C@]2(NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN3CCOCC3)C[C@H]2c2ccccc2)CO1
InChIInChI=1S/C31H39F6N5O10/c1-30(16-52-30)26(47)31(11-18(31)17-5-3-2-4-6-17)41-25(46)21(15-51-29(36)37)40-24(45)20(14-50-28(34)35)39-23(44)19(13-49-27(32)33)38-22(43)12-42-7-9-48-10-8-42/h2-6,18-21,27-29H,7-16H2,1H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t18-,19-,20-,21-,30+,31-/m0/s1
InChIKeyMLXPDRQEUIVKMD-UQMWEVGLSA-N
MW755.67 g/mol
LogP-0.11
Rot. Bonds21

About (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 144576428) has the molecular formula C31H39F6N5O10 and a molecular weight of 755.67 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-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)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
PubChem CID144576428
Molecular FormulaC31H39F6N5O10
Molecular Weight755.67 g/mol
Exact Mass755.26
IUPAC Name(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
SMILESC[C@]1(C(=O)[C@]2(NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN3CCOCC3)C[C@H]2c2ccccc2)CO1
InChIInChI=1S/C31H39F6N5O10/c1-30(16-52-30)26(47)31(11-18(31)17-5-3-2-4-6-17)41-25(46)21(15-51-29(36)37)40-24(45)20(14-50-28(34)35)39-23(44)19(13-49-27(32)33)38-22(43)12-42-7-9-48-10-8-42/h2-6,18-21,27-29H,7-16H2,1H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t18-,19-,20-,21-,30+,31-/m0/s1
InChIKeyMLXPDRQEUIVKMD-UQMWEVGLSA-N
XLogP-0.11
TPSA186.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.67
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-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)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 144576428) is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-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)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-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)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is C[C@]1(C(=O)[C@]2(NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)[C@H](COC(F)F)NC(=O)CN3CCOCC3)C[C@H]2c2ccccc2)CO1.
What is the InChIKey of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
The InChIKey is MLXPDRQEUIVKMD-UQMWEVGLSA-N. The full InChI is InChI=1S/C31H39F6N5O10/c1-30(16-52-30)26(47)31(11-18(31)17-5-3-2-4-6-17)41-25(46)21(15-51-29(36)37)40-24(45)20(14-50-28(34)35)39-23(44)19(13-49-27(32)33)38-22(43)12-42-7-9-48-10-8-42/h2-6,18-21,27-29H,7-16H2,1H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t18-,19-,20-,21-,30+,31-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 755.67 g/mol, XLogP of -0.11, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(1S,2S)-1-[(2R)-2-methyloxirane-2-carbonyl]-2-phenylcyclopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 144576428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).