(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C25H29F5N4O6 — CID 177218080

IUPAC(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCN)nc([C@@H](O)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H29F5N4O6/c1-11-19(13-4-5-14(26)20(27)21(13)39-3)22(40-24(11,2)25(28,29)30)23(38)32-12-8-15(16(36)10-35)33-17(9-12)34-18(37)6-7-31/h4-5,8-9,11,16,19,22,35-36H,6-7,10,31H2,1-3H3,(H2,32,33,34,37,38)/t11-,16-,19-,22+,24+/m0/s1
InChIKeyARJHZIFEYRTFLM-GRDVBHDESA-N
MW576.52 g/mol
LogP2.76
Rot. Bonds9

About (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 177218080) has the molecular formula C25H29F5N4O6 and a molecular weight of 576.52 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID177218080
Molecular FormulaC25H29F5N4O6
Molecular Weight576.52 g/mol
Exact Mass576.20
IUPAC Name(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCN)nc([C@@H](O)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H29F5N4O6/c1-11-19(13-4-5-14(26)20(27)21(13)39-3)22(40-24(11,2)25(28,29)30)23(38)32-12-8-15(16(36)10-35)33-17(9-12)34-18(37)6-7-31/h4-5,8-9,11,16,19,22,35-36H,6-7,10,31H2,1-3H3,(H2,32,33,34,37,38)/t11-,16-,19-,22+,24+/m0/s1
InChIKeyARJHZIFEYRTFLM-GRDVBHDESA-N
XLogP2.76
TPSA156.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 177218080) is (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCN)nc([C@@H](O)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is ARJHZIFEYRTFLM-GRDVBHDESA-N. The full InChI is InChI=1S/C25H29F5N4O6/c1-11-19(13-4-5-14(26)20(27)21(13)39-3)22(40-24(11,2)25(28,29)30)23(38)32-12-8-15(16(36)10-35)33-17(9-12)34-18(37)6-7-31/h4-5,8-9,11,16,19,22,35-36H,6-7,10,31H2,1-3H3,(H2,32,33,34,37,38)/t11-,16-,19-,22+,24+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 576.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 177218080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).