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

C27H41F6N5O10 — CID 90041851

IUPAC(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-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)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@]1(C)CO1
InChIInChI=1S/C27H41F6N5O10/c1-14(2)8-15(20(40)27(3)13-48-27)35-22(42)17(11-46-25(30)31)37-23(43)18(12-47-26(32)33)36-21(41)16(10-45-24(28)29)34-19(39)9-38-4-6-44-7-5-38/h14-18,24-26H,4-13H2,1-3H3,(H,34,39)(H,35,42)(H,36,41)(H,37,43)/t15-,16-,17-,18-,27-/m0/s1
InChIKeyPFVASBFICDZBAW-YWRHJDLZSA-N
MW709.64 g/mol
LogP-0.62
Rot. Bonds22

About (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 90041851) has the molecular formula C27H41F6N5O10 and a molecular weight of 709.64 g/mol. Its IUPAC name is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
PubChem CID90041851
Molecular FormulaC27H41F6N5O10
Molecular Weight709.64 g/mol
Exact Mass709.28
IUPAC Name(2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-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)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@]1(C)CO1
InChIInChI=1S/C27H41F6N5O10/c1-14(2)8-15(20(40)27(3)13-48-27)35-22(42)17(11-46-25(30)31)37-23(43)18(12-47-26(32)33)36-21(41)16(10-45-24(28)29)34-19(39)9-38-4-6-44-7-5-38/h14-18,24-26H,4-13H2,1-3H3,(H,34,39)(H,35,42)(H,36,41)(H,37,43)/t15-,16-,17-,18-,27-/m0/s1
InChIKeyPFVASBFICDZBAW-YWRHJDLZSA-N
XLogP-0.62
TPSA186.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.64
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 90041851) is (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-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)[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)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?
The InChIKey is PFVASBFICDZBAW-YWRHJDLZSA-N. The full InChI is InChI=1S/C27H41F6N5O10/c1-14(2)8-15(20(40)27(3)13-48-27)35-22(42)17(11-46-25(30)31)37-23(43)18(12-47-26(32)33)36-21(41)16(10-45-24(28)29)34-19(39)9-38-4-6-44-7-5-38/h14-18,24-26H,4-13H2,1-3H3,(H,34,39)(H,35,42)(H,36,41)(H,37,43)/t15-,16-,17-,18-,27-/m0/s1.
What are the key properties of (2S)-3-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 709.64 g/mol, XLogP of -0.62, 22 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-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 90041851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).