propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

C22H27ClN4O5 — CID 167000183

IUPACpropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccc(Cl)c12)NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C22H27ClN4O5/c1-12(2)32-22(31)18(8-7-15(29)10-24)27-21(30)19(26-13(3)28)9-14-11-25-17-6-4-5-16(23)20(14)17/h4-6,10-12,18-19,24-25H,7-9H2,1-3H3,(H,26,28)(H,27,30)/b24-10+/t18-,19-/m0/s1
InChIKeyCTICHKAZGSIOAG-FJOUUVSOSA-N
MW462.93 g/mol
LogP2.30
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167000183) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167000183
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccc(Cl)c12)NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C22H27ClN4O5/c1-12(2)32-22(31)18(8-7-15(29)10-24)27-21(30)19(26-13(3)28)9-14-11-25-17-6-4-5-16(23)20(14)17/h4-6,10-12,18-19,24-25H,7-9H2,1-3H3,(H,26,28)(H,27,30)/b24-10+/t18-,19-/m0/s1
InChIKeyCTICHKAZGSIOAG-FJOUUVSOSA-N
XLogP2.30
TPSA141.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-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-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000936
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
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
CID 170444898
(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 170532514
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-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015777
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate (CID 167000183) is propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2cccc(Cl)c12)NC(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is CTICHKAZGSIOAG-FJOUUVSOSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-12(2)32-22(31)18(8-7-15(29)10-24)27-21(30)19(26-13(3)28)9-14-11-25-17-6-4-5-16(23)20(14)17/h4-6,10-12,18-19,24-25H,7-9H2,1-3H3,(H,26,28)(H,27,30)/b24-10+/t18-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 462.93 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167000183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).