(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid

C23H29N5O6 — CID 167000698

IUPAC(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C23H29N5O6/c24-12-16(29)5-6-19(23(32)33)27-22(31)20(26-14-21(30)28-7-9-34-10-8-28)11-15-13-25-18-4-2-1-3-17(15)18/h1-4,12-13,19-20,24-26H,5-11,14H2,(H,27,31)(H,32,33)/b24-12+/t19-,20-/m0/s1
InChIKeyODQYCLGXNVICRN-DNBIEOLWSA-N
MW471.51 g/mol
LogP0.10
Rot. Bonds12

About (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid (PubChem CID 167000698) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid
PubChem CID167000698
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C23H29N5O6/c24-12-16(29)5-6-19(23(32)33)27-22(31)20(26-14-21(30)28-7-9-34-10-8-28)11-15-13-25-18-4-2-1-3-17(15)18/h1-4,12-13,19-20,24-26H,5-11,14H2,(H,27,31)(H,32,33)/b24-12+/t19-,20-/m0/s1
InChIKeyODQYCLGXNVICRN-DNBIEOLWSA-N
XLogP0.10
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid with MolForge

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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-oxopyrrolidin-3-yl)amino]propanoyl]amino]-5-oxohexanoic acid
CID 167000005
S-propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanethioate
CID 167000660
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
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
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
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
CID 167000363
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18301436

Frequently Asked Questions

What is the IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (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) is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is ODQYCLGXNVICRN-DNBIEOLWSA-N. The full InChI is InChI=1S/C23H29N5O6/c24-12-16(29)5-6-19(23(32)33)27-22(31)20(26-14-21(30)28-7-9-34-10-8-28)11-15-13-25-18-4-2-1-3-17(15)18/h1-4,12-13,19-20,24-26H,5-11,14H2,(H,27,31)(H,32,33)/b24-12+/t19-,20-/m0/s1.
What are the key properties of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid?
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 471.51 g/mol, XLogP of 0.10, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 167000698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).