(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid

C20H24N4O5 — CID 167000693

IUPAC(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1COC1)C(=O)O
InChIInChI=1S/C20H24N4O5/c21-8-14(25)5-6-17(20(27)28)24-19(26)18(23-13-10-29-11-13)7-12-9-22-16-4-2-1-3-15(12)16/h1-4,8-9,13,17-18,21-23H,5-7,10-11H2,(H,24,26)(H,27,28)/b21-8+/t17-,18-/m0/s1
InChIKeyUHFWQQMLKJDQKK-UOBQVVGJSA-N
MW400.44 g/mol
LogP0.64
Rot. Bonds11

About (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 167000693) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid
PubChem CID167000693
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1COC1)C(=O)O
InChIInChI=1S/C20H24N4O5/c21-8-14(25)5-6-17(20(27)28)24-19(26)18(23-13-10-29-11-13)7-12-9-22-16-4-2-1-3-15(12)16/h1-4,8-9,13,17-18,21-23H,5-7,10-11H2,(H,24,26)(H,27,28)/b21-8+/t17-,18-/m0/s1
InChIKeyUHFWQQMLKJDQKK-UOBQVVGJSA-N
XLogP0.64
TPSA144.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

S-propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanethioate
CID 167000660
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid
CID 167000005
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid
CID 167000698
S-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000393
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
CID 167000170
N-[(2S)-1-[[(2S)-1-anilino-6-imino-1,5-dioxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-3-carboxamide
CID 167000164
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000865
(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide
CID 167000494
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid (CID 167000693) is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1COC1)C(=O)O.
What is the InChIKey of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is UHFWQQMLKJDQKK-UOBQVVGJSA-N. The full InChI is InChI=1S/C20H24N4O5/c21-8-14(25)5-6-17(20(27)28)24-19(26)18(23-13-10-29-11-13)7-12-9-22-16-4-2-1-3-15(12)16/h1-4,8-9,13,17-18,21-23H,5-7,10-11H2,(H,24,26)(H,27,28)/b21-8+/t17-,18-/m0/s1.
What are the key properties of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid?
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 400.44 g/mol, XLogP of 0.64, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 167000693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).