3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide

C20H25ClFN5O4 — CID 163432680

IUPAC3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
SMILESCC(C)C[C@H](CC(=O)c1cc2ncccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
InChIInChI=1S/C20H25ClFN5O4/c1-11(2)8-12(9-16(28)15-10-14-13(25-15)4-3-6-24-14)19(30)26-27(7-5-17(23)29)20(31)18(21)22/h3-4,6,10-12,18,25H,5,7-9H2,1-2H3,(H2,23,29)(H,26,30)/t12-,18-/m1/s1
InChIKeyXGDYTCWYUSHVEU-KZULUSFZSA-N
MW453.90 g/mol
LogP2.07
Rot. Bonds10

About 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide

3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide (PubChem CID 163432680) has the molecular formula C20H25ClFN5O4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide.

Molecular Properties

Compound Name3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
PubChem CID163432680
Molecular FormulaC20H25ClFN5O4
Molecular Weight453.90 g/mol
Exact Mass453.16
IUPAC Name3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
SMILESCC(C)C[C@H](CC(=O)c1cc2ncccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl
InChIInChI=1S/C20H25ClFN5O4/c1-11(2)8-12(9-16(28)15-10-14-13(25-15)4-3-6-24-14)19(30)26-27(7-5-17(23)29)20(31)18(21)22/h3-4,6,10-12,18,25H,5,7-9H2,1-2H3,(H2,23,29)(H,26,30)/t12-,18-/m1/s1
InChIKeyXGDYTCWYUSHVEU-KZULUSFZSA-N
XLogP2.07
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
CID 163708415
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163439758
N-[(2R)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739271
[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 172829366
N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162739055
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162739150
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162680177
(2R)-N'-(2-fluoroacetyl)-2-[2-(1H-indol-2-yl)-2-oxoethyl]-4-methyl-N'-[[(1R)-2-oxocyclopentyl]methyl]pentanehydrazide
CID 163541347
3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
CID 163582564
N-hydroxy-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 87356821
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162685248
N'-[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]aziridine-2-carbohydrazide
CID 167611884

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The IUPAC name of 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide (CID 163432680) is 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide.
What is the SMILES notation for 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The canonical SMILES for 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide is CC(C)C[C@H](CC(=O)c1cc2ncccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)[C@@H](F)Cl.
What is the InChIKey of 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The InChIKey is XGDYTCWYUSHVEU-KZULUSFZSA-N. The full InChI is InChI=1S/C20H25ClFN5O4/c1-11(2)8-12(9-16(28)15-10-14-13(25-15)4-3-6-24-14)19(30)26-27(7-5-17(23)29)20(31)18(21)22/h3-4,6,10-12,18,25H,5,7-9H2,1-2H3,(H2,23,29)(H,26,30)/t12-,18-/m1/s1.
What are the key properties of 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide has a molecular weight of 453.90 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide is sourced from PubChem (CID 163432680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).