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

C29H30ClF4N3O7 — CID 138480117

IUPAC(3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1cc(Cl)ccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C29H30ClF4N3O7/c1-29(2,3)16-10-15(30)4-5-19(16)35-27(42)28(43)37-8-6-14(7-9-37)26(41)36-20(12-22(39)40)21(38)13-44-25-23(33)17(31)11-18(32)24(25)34/h4-5,10-11,14,20H,6-9,12-13H2,1-3H3,(H,35,42)(H,36,41)(H,39,40)/t20-/m0/s1
InChIKeyYOKFSQYVLVRWKB-FQEVSTJZSA-N
MW644.02 g/mol
LogP3.98
Rot. Bonds9

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

(3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480117) has the molecular formula C29H30ClF4N3O7 and a molecular weight of 644.02 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480117
Molecular FormulaC29H30ClF4N3O7
Molecular Weight644.02 g/mol
Exact Mass643.17
IUPAC Name(3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1cc(Cl)ccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIInChI=1S/C29H30ClF4N3O7/c1-29(2,3)16-10-15(30)4-5-19(16)35-27(42)28(43)37-8-6-14(7-9-37)26(41)36-20(12-22(39)40)21(38)13-44-25-23(33)17(31)11-18(32)24(25)34/h4-5,10-11,14,20H,6-9,12-13H2,1-3H3,(H,35,42)(H,36,41)(H,39,40)/t20-/m0/s1
InChIKeyYOKFSQYVLVRWKB-FQEVSTJZSA-N
XLogP3.98
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.02
LogP ≤ 53.98
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'}

Analyze (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]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-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480117) is (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1cc(Cl)ccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1.
What is the InChIKey of (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is YOKFSQYVLVRWKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30ClF4N3O7/c1-29(2,3)16-10-15(30)4-5-19(16)35-27(42)28(43)37-8-6-14(7-9-37)26(41)36-20(12-22(39)40)21(38)13-44-25-23(33)17(31)11-18(32)24(25)34/h4-5,10-11,14,20H,6-9,12-13H2,1-3H3,(H,35,42)(H,36,41)(H,39,40)/t20-/m0/s1.
What are the key properties of (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 644.02 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).