2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide

C23H33N5O4 — CID 171530236

IUPAC2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CCCCCC(N)=O)C(N)=O
InChIInChI=1S/C23H33N5O4/c1-14(2)12-18(28-23(32)19-13-15-8-6-7-9-16(15)26-19)22(31)27-17(21(25)30)10-4-3-5-11-20(24)29/h6-9,13-14,17-18,26H,3-5,10-12H2,1-2H3,(H2,24,29)(H2,25,30)(H,27,31)(H,28,32)/t17?,18-/m0/s1
InChIKeyQWTOOSOWYCGIRT-ZVAWYAOSSA-N
MW443.55 g/mol
LogP1.72
Rot. Bonds13

About 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide

2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide (PubChem CID 171530236) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide.

Molecular Properties

Compound Name2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
PubChem CID171530236
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CCCCCC(N)=O)C(N)=O
InChIInChI=1S/C23H33N5O4/c1-14(2)12-18(28-23(32)19-13-15-8-6-7-9-16(15)26-19)22(31)27-17(21(25)30)10-4-3-5-11-20(24)29/h6-9,13-14,17-18,26H,3-5,10-12H2,1-2H3,(H2,24,29)(H2,25,30)(H,27,31)(H,28,32)/t17?,18-/m0/s1
InChIKeyQWTOOSOWYCGIRT-ZVAWYAOSSA-N
XLogP1.72
TPSA160.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide with MolForge

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Related Compounds

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163439758
N-[(2R)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739271
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
CID 10163890
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
N-[(2S)-1-[[1-(4-fluorophenyl)-3-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 171530259
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
CID 87971699
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 46865330
(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 146037596
(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
CID 11318087

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide?
The IUPAC name of 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide (CID 171530236) is 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide.
What is the SMILES notation for 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide?
The canonical SMILES for 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CCCCCC(N)=O)C(N)=O.
What is the InChIKey of 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide?
The InChIKey is QWTOOSOWYCGIRT-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-14(2)12-18(28-23(32)19-13-15-8-6-7-9-16(15)26-19)22(31)27-17(21(25)30)10-4-3-5-11-20(24)29/h6-9,13-14,17-18,26H,3-5,10-12H2,1-2H3,(H2,24,29)(H2,25,30)(H,27,31)(H,28,32)/t17?,18-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide?
2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide has a molecular weight of 443.55 g/mol, XLogP of 1.72, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide is sourced from PubChem (CID 171530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).