propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

C21H27N5O5 — CID 167000936

IUPACpropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccnc12)NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C21H27N5O5/c1-12(2)31-21(30)17(7-6-15(28)10-22)26-20(29)18(25-13(3)27)9-14-11-24-16-5-4-8-23-19(14)16/h4-5,8,10-12,17-18,22,24H,6-7,9H2,1-3H3,(H,25,27)(H,26,29)/b22-10+/t17-,18-/m0/s1
InChIKeyATMLUEOPHRRQSU-NBPQHSKSSA-N
MW429.48 g/mol
LogP1.05
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167000936) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167000936
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccnc12)NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C21H27N5O5/c1-12(2)31-21(30)17(7-6-15(28)10-22)26-20(29)18(25-13(3)27)9-14-11-24-16-5-4-8-23-19(14)16/h4-5,8,10-12,17-18,22,24H,6-7,9H2,1-3H3,(H,25,27)(H,26,29)/b22-10+/t17-,18-/m0/s1
InChIKeyATMLUEOPHRRQSU-NBPQHSKSSA-N
XLogP1.05
TPSA154.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000183
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylbutanoate
CID 167000110
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167000153
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
S-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000393
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015777
propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-propan-2-yloxyethylsulfanyl)propanoyl]amino]-5-oxohexanoate
CID 167000634
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
CID 167000236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (CID 167000936) is propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccnc12)NC(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is ATMLUEOPHRRQSU-NBPQHSKSSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12(2)31-21(30)17(7-6-15(28)10-22)26-20(29)18(25-13(3)27)9-14-11-24-16-5-4-8-23-19(14)16/h4-5,8,10-12,17-18,22,24H,6-7,9H2,1-3H3,(H,25,27)(H,26,29)/b22-10+/t17-,18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 429.48 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).