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

C28H33N5O4 — CID 167000170

IUPAC(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C28H33N5O4/c1-18(2)14-26(35)32-25(15-19-17-30-23-11-7-6-10-22(19)23)28(37)33-24(13-12-21(34)16-29)27(36)31-20-8-4-3-5-9-20/h3-11,16-18,24-25,29-30H,12-15H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/b29-16+/t24-,25-/m0/s1
InChIKeyBRHMBJFTWMTVHQ-UKYJPTDUSA-N
MW503.60 g/mol
LogP3.36
Rot. Bonds13

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

(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide (PubChem CID 167000170) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide.

Molecular Properties

Compound Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
PubChem CID167000170
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C28H33N5O4/c1-18(2)14-26(35)32-25(15-19-17-30-23-11-7-6-10-22(19)23)28(37)33-24(13-12-21(34)16-29)27(36)31-20-8-4-3-5-9-20/h3-11,16-18,24-25,29-30H,12-15H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/b29-16+/t24-,25-/m0/s1
InChIKeyBRHMBJFTWMTVHQ-UKYJPTDUSA-N
XLogP3.36
TPSA144.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(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
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-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
CID 167000236
S-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000393
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
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
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
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide?
The IUPAC name of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide (CID 167000170) is (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide.
What is the SMILES notation for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide?
The canonical SMILES for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide?
The InChIKey is BRHMBJFTWMTVHQ-UKYJPTDUSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(2)14-26(35)32-25(15-19-17-30-23-11-7-6-10-22(19)23)28(37)33-24(13-12-21(34)16-29)27(36)31-20-8-4-3-5-9-20/h3-11,16-18,24-25,29-30H,12-15H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/b29-16+/t24-,25-/m0/s1.
What are the key properties of (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide?
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide has a molecular weight of 503.60 g/mol, XLogP of 3.36, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide is sourced from PubChem (CID 167000170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).