(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide

C27H31N5O5 — CID 167000494

IUPAC(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COCC)C(=O)Nc1ccccc1
InChIInChI=1S/C27H31N5O5/c1-2-37-17-25(34)31-24(14-18-16-29-22-11-7-6-10-21(18)22)27(36)32-23(13-12-20(33)15-28)26(35)30-19-8-4-3-5-9-19/h3-11,15-16,23-24,28-29H,2,12-14,17H2,1H3,(H,30,35)(H,31,34)(H,32,36)/b28-15+/t23-,24-/m0/s1
InChIKeyOKKUOSODYDUAIW-UHQBKAOUSA-N
MW505.58 g/mol
LogP2.35
Rot. Bonds14

About (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide

(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide (PubChem CID 167000494) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide
PubChem CID167000494
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COCC)C(=O)Nc1ccccc1
InChIInChI=1S/C27H31N5O5/c1-2-37-17-25(34)31-24(14-18-16-29-22-11-7-6-10-21(18)22)27(36)32-23(13-12-20(33)15-28)26(35)30-19-8-4-3-5-9-19/h3-11,15-16,23-24,28-29H,2,12-14,17H2,1H3,(H,30,35)(H,31,34)(H,32,36)/b28-15+/t23-,24-/m0/s1
InChIKeyOKKUOSODYDUAIW-UHQBKAOUSA-N
XLogP2.35
TPSA153.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
CID 167000170
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
CID 167000363
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
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
CID 167000236
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
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
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
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
S-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000393
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)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167000153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide (CID 167000494) is (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COCC)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide?
The InChIKey is OKKUOSODYDUAIW-UHQBKAOUSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-2-37-17-25(34)31-24(14-18-16-29-22-11-7-6-10-21(18)22)27(36)32-23(13-12-20(33)15-28)26(35)30-19-8-4-3-5-9-19/h3-11,15-16,23-24,28-29H,2,12-14,17H2,1H3,(H,30,35)(H,31,34)(H,32,36)/b28-15+/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide?
(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide has a molecular weight of 505.58 g/mol, XLogP of 2.35, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide is sourced from PubChem (CID 167000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).