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

C21H25N5O5 — CID 167000005

IUPAC(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCNC1=O)C(=O)O
InChIInChI=1S/C21H25N5O5/c22-10-13(27)5-6-17(21(30)31)26-20(29)18(25-16-7-8-23-19(16)28)9-12-11-24-15-4-2-1-3-14(12)15/h1-4,10-11,16-18,22,24-25H,5-9H2,(H,23,28)(H,26,29)(H,30,31)/b22-10+/t16?,17-,18-/m0/s1
InChIKeyRXNCBIWGJAXWLT-KYQRBSQUSA-N
MW427.46 g/mol
LogP0.13
Rot. Bonds11

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

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid (PubChem CID 167000005) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid
PubChem CID167000005
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCNC1=O)C(=O)O
InChIInChI=1S/C21H25N5O5/c22-10-13(27)5-6-17(21(30)31)26-20(29)18(25-16-7-8-23-19(16)28)9-12-11-24-15-4-2-1-3-14(12)15/h1-4,10-11,16-18,22,24-25H,5-9H2,(H,23,28)(H,26,29)(H,30,31)/b22-10+/t16?,17-,18-/m0/s1
InChIKeyRXNCBIWGJAXWLT-KYQRBSQUSA-N
XLogP0.13
TPSA164.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 50.13
H-Bond Donors ≤ 56
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-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanoic acid
CID 167000693
(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)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanethioate
CID 167000660
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-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
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
N-[(2S)-1-[[(2S)-6-imino-1,5-dioxo-1-(pyridin-4-ylamino)hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 167000506
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-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid (CID 167000005) is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC1CCNC1=O)C(=O)O.
What is the InChIKey of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is RXNCBIWGJAXWLT-KYQRBSQUSA-N. The full InChI is InChI=1S/C21H25N5O5/c22-10-13(27)5-6-17(21(30)31)26-20(29)18(25-16-7-8-23-19(16)28)9-12-11-24-15-4-2-1-3-14(12)15/h1-4,10-11,16-18,22,24-25H,5-9H2,(H,23,28)(H,26,29)(H,30,31)/b22-10+/t16?,17-,18-/m0/s1.
What are the key properties of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid?
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 427.46 g/mol, XLogP of 0.13, 11 rotatable bonds, 6 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-[(2-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 167000005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).