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

C20H26ClN5O4 — CID 163708415

IUPAC3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
SMILESCC(C)C[C@H](CC(=O)c1cc2cccnc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C20H26ClN5O4/c1-12(2)8-14(20(30)25-26(18(29)11-21)7-5-17(22)28)10-16(27)15-9-13-4-3-6-23-19(13)24-15/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H2,22,28)(H,23,24)(H,25,30)/t14-/m1/s1
InChIKeyKHBYHGDINUKOPC-CQSZACIVSA-N
MW435.91 g/mol
LogP1.77
Rot. Bonds10

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

3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide (PubChem CID 163708415) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
PubChem CID163708415
Molecular FormulaC20H26ClN5O4
Molecular Weight435.91 g/mol
Exact Mass435.17
IUPAC Name3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
SMILESCC(C)C[C@H](CC(=O)c1cc2cccnc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C20H26ClN5O4/c1-12(2)8-14(20(30)25-26(18(29)11-21)7-5-17(22)28)10-16(27)15-9-13-4-3-6-23-19(13)24-15/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H2,22,28)(H,23,24)(H,25,30)/t14-/m1/s1
InChIKeyKHBYHGDINUKOPC-CQSZACIVSA-N
XLogP1.77
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 51.77
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-[[(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
N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
CID 162680130
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
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 122648492
molecular hydrogen;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 156715490
ethyl 2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 11564777
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739148
N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
(2S)-2-amino-4-methyl-N-quinolin-6-ylpentanamide
CID 14310136
3-(aminomethyl)-5-methyl-1-quinolin-6-ylhexan-1-one
CID 116576913
2-methyl-N-(2-quinolin-6-yloxyethyl)propanamide
CID 113102128

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The IUPAC name of 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) is 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide.
What is the SMILES notation for 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The canonical SMILES for 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide is CC(C)C[C@H](CC(=O)c1cc2cccnc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl.
What is the InChIKey of 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
The InChIKey is KHBYHGDINUKOPC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26ClN5O4/c1-12(2)8-14(20(30)25-26(18(29)11-21)7-5-17(22)28)10-16(27)15-9-13-4-3-6-23-19(13)24-15/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H2,22,28)(H,23,24)(H,25,30)/t14-/m1/s1.
What are the key properties of 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide?
3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide has a molecular weight of 435.91 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide is sourced from PubChem (CID 163708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).