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

C29H47F4N5O9 — CID 90042879

IUPAC(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)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/C29H47F4N5O9/c1-16(2)10-18(23(40)29(5)15-47-29)35-24(41)19(11-17(3)4)36-26(43)21(14-46-28(32)33)37-25(42)20(13-45-27(30)31)34-22(39)12-38-6-8-44-9-7-38/h16-21,27-28H,6-15H2,1-5H3,(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t18-,19-,20-,21-,29+/m0/s1
InChIKeyLQOXXNNMJKKFHE-NFBDMEIJSA-N
MW685.71 g/mol
LogP0.19
Rot. Bonds21

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

(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (PubChem CID 90042879) has the molecular formula C29H47F4N5O9 and a molecular weight of 685.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
PubChem CID90042879
Molecular FormulaC29H47F4N5O9
Molecular Weight685.71 g/mol
Exact Mass685.33
IUPAC Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)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/C29H47F4N5O9/c1-16(2)10-18(23(40)29(5)15-47-29)35-24(41)19(11-17(3)4)36-26(43)21(14-46-28(32)33)37-25(42)20(13-45-27(30)31)34-22(39)12-38-6-8-44-9-7-38/h16-21,27-28H,6-15H2,1-5H3,(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t18-,19-,20-,21-,29+/m0/s1
InChIKeyLQOXXNNMJKKFHE-NFBDMEIJSA-N
XLogP0.19
TPSA176.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.71
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (CID 90042879) is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide 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)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?
The InChIKey is LQOXXNNMJKKFHE-NFBDMEIJSA-N. The full InChI is InChI=1S/C29H47F4N5O9/c1-16(2)10-18(23(40)29(5)15-47-29)35-24(41)19(11-17(3)4)36-26(43)21(14-46-28(32)33)37-25(42)20(13-45-27(30)31)34-22(39)12-38-6-8-44-9-7-38/h16-21,27-28H,6-15H2,1-5H3,(H,34,39)(H,35,41)(H,36,43)(H,37,42)/t18-,19-,20-,21-,29+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide has a molecular weight of 685.71 g/mol, XLogP of 0.19, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 90042879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).