(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C29H31F4N3O7 — CID 138480200

IUPAC(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C29H31F4N3O7/c1-29(2,3)16-8-4-5-9-19(16)34-27(41)28(42)36-10-6-7-15(13-36)26(40)35-20(12-22(38)39)21(37)14-43-25-23(32)17(30)11-18(31)24(25)33/h4-5,8-9,11,15,20H,6-7,10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t15-,20-/m0/s1
InChIKeyPCAVBFHENHFGTI-YWZLYKJASA-N
MW609.57 g/mol
LogP3.33
Rot. Bonds9

About (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480200) has the molecular formula C29H31F4N3O7 and a molecular weight of 609.57 g/mol. Its IUPAC name is (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480200
Molecular FormulaC29H31F4N3O7
Molecular Weight609.57 g/mol
Exact Mass609.21
IUPAC Name(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C29H31F4N3O7/c1-29(2,3)16-8-4-5-9-19(16)34-27(41)28(42)36-10-6-7-15(13-36)26(40)35-20(12-22(38)39)21(37)14-43-25-23(32)17(30)11-18(31)24(25)33/h4-5,8-9,11,15,20H,6-7,10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t15-,20-/m0/s1
InChIKeyPCAVBFHENHFGTI-YWZLYKJASA-N
XLogP3.33
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480200) is (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.
What is the InChIKey of (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is PCAVBFHENHFGTI-YWZLYKJASA-N. The full InChI is InChI=1S/C29H31F4N3O7/c1-29(2,3)16-8-4-5-9-19(16)34-27(41)28(42)36-10-6-7-15(13-36)26(40)35-20(12-22(38)39)21(37)14-43-25-23(32)17(30)11-18(31)24(25)33/h4-5,8-9,11,15,20H,6-7,10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t15-,20-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 609.57 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).