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

C26H21ClF4N4O7 — CID 170314778

IUPAC(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C26H21ClF4N4O7/c1-11(35-6-2-3-17(26(35)41)33-25(40)12-4-5-16(32)13(27)7-12)24(39)34-18(9-20(37)38)19(36)10-42-23-21(30)14(28)8-15(29)22(23)31/h2-8,11,18H,9-10,32H2,1H3,(H,33,40)(H,34,39)(H,37,38)/t11?,18-/m0/s1
InChIKeyAADURBYSBKGEMB-MCEAHNFKSA-N
MW612.92 g/mol
LogP3.06
Rot. Bonds11

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

(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 170314778) has the molecular formula C26H21ClF4N4O7 and a molecular weight of 612.92 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID170314778
Molecular FormulaC26H21ClF4N4O7
Molecular Weight612.92 g/mol
Exact Mass612.10
IUPAC Name(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C26H21ClF4N4O7/c1-11(35-6-2-3-17(26(35)41)33-25(40)12-4-5-16(32)13(27)7-12)24(39)34-18(9-20(37)38)19(36)10-42-23-21(30)14(28)8-15(29)22(23)31/h2-8,11,18H,9-10,32H2,1H3,(H,33,40)(H,34,39)(H,37,38)/t11?,18-/m0/s1
InChIKeyAADURBYSBKGEMB-MCEAHNFKSA-N
XLogP3.06
TPSA169.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.92
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 170314778) is (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is AADURBYSBKGEMB-MCEAHNFKSA-N. The full InChI is InChI=1S/C26H21ClF4N4O7/c1-11(35-6-2-3-17(26(35)41)33-25(40)12-4-5-16(32)13(27)7-12)24(39)34-18(9-20(37)38)19(36)10-42-23-21(30)14(28)8-15(29)22(23)31/h2-8,11,18H,9-10,32H2,1H3,(H,33,40)(H,34,39)(H,37,38)/t11?,18-/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 612.92 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 170314778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).