(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H23F4N3O7 — CID 42602169

IUPAC(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)C2CC2)c1=O
InChIInChI=1S/C24H23F4N3O7/c1-2-16(31-7-3-4-14(24(31)37)29-22(35)11-5-6-11)23(36)30-15(9-18(33)34)17(32)10-38-21-19(27)12(25)8-13(26)20(21)28/h3-4,7-8,11,15-16H,2,5-6,9-10H2,1H3,(H,29,35)(H,30,36)(H,33,34)/t15-,16-/m0/s1
InChIKeyPOHDIDBHHYMTOV-HOTGVXAUSA-N
MW541.45 g/mol
LogP2.31
Rot. Bonds12

About (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602169) has the molecular formula C24H23F4N3O7 and a molecular weight of 541.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID42602169
Molecular FormulaC24H23F4N3O7
Molecular Weight541.45 g/mol
Exact Mass541.15
IUPAC Name(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)C2CC2)c1=O
InChIInChI=1S/C24H23F4N3O7/c1-2-16(31-7-3-4-14(24(31)37)29-22(35)11-5-6-11)23(36)30-15(9-18(33)34)17(32)10-38-21-19(27)12(25)8-13(26)20(21)28/h3-4,7-8,11,15-16H,2,5-6,9-10H2,1H3,(H,29,35)(H,30,36)(H,33,34)/t15-,16-/m0/s1
InChIKeyPOHDIDBHHYMTOV-HOTGVXAUSA-N
XLogP2.31
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602169) is (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)C2CC2)c1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is POHDIDBHHYMTOV-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H23F4N3O7/c1-2-16(31-7-3-4-14(24(31)37)29-22(35)11-5-6-11)23(36)30-15(9-18(33)34)17(32)10-38-21-19(27)12(25)8-13(26)20(21)28/h3-4,7-8,11,15-16H,2,5-6,9-10H2,1H3,(H,29,35)(H,30,36)(H,33,34)/t15-,16-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 541.45 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[3-(cyclopropanecarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).