(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole

C35H57N7O7 — CID 144887121

IUPAC(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole
SMILESCCCCCCCCCC(=O)NCCNC[C@H](N)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC=O)C(=O)O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H48N6O7.C9H9N/c1-2-3-4-5-6-7-8-11-22(34)30-16-15-28-18-20(27)25(37)31-19-24(36)29-14-13-21(26(38)39)32-23(35)12-9-10-17-33;1-7-6-10-9-5-3-2-4-8(7)9/h17,20-21,28H,2-16,18-19,27H2,1H3,(H,29,36)(H,30,34)(H,31,37)(H,32,35)(H,38,39);2-6,10H,1H3/t20-,21+;/m0./s1
InChIKeyUKEMRCYRDOXQLZ-JUDYQFGCSA-N
MW687.88 g/mol
LogP2.20
Rot. Bonds25

About (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole

(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole (PubChem CID 144887121) has the molecular formula C35H57N7O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole.

Molecular Properties

Compound Name(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole
PubChem CID144887121
Molecular FormulaC35H57N7O7
Molecular Weight687.88 g/mol
Exact Mass687.43
IUPAC Name(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole
SMILESCCCCCCCCCC(=O)NCCNC[C@H](N)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC=O)C(=O)O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H48N6O7.C9H9N/c1-2-3-4-5-6-7-8-11-22(34)30-16-15-28-18-20(27)25(37)31-19-24(36)29-14-13-21(26(38)39)32-23(35)12-9-10-17-33;1-7-6-10-9-5-3-2-4-8(7)9/h17,20-21,28H,2-16,18-19,27H2,1H3,(H,29,36)(H,30,34)(H,31,37)(H,32,35)(H,38,39);2-6,10H,1H3/t20-,21+;/m0./s1
InChIKeyUKEMRCYRDOXQLZ-JUDYQFGCSA-N
XLogP2.20
TPSA224.61 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 52.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole with MolForge

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Related Compounds

acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
CID 144887148
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
CID 144887177
(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
CID 175713689
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole?
The IUPAC name of (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole (CID 144887121) is (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole.
What is the SMILES notation for (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole?
The canonical SMILES for (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole is CCCCCCCCCC(=O)NCCNC[C@H](N)C(=O)NCC(=O)NCC[C@@H](NC(=O)CCCC=O)C(=O)O.Cc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole?
The InChIKey is UKEMRCYRDOXQLZ-JUDYQFGCSA-N. The full InChI is InChI=1S/C26H48N6O7.C9H9N/c1-2-3-4-5-6-7-8-11-22(34)30-16-15-28-18-20(27)25(37)31-19-24(36)29-14-13-21(26(38)39)32-23(35)12-9-10-17-33;1-7-6-10-9-5-3-2-4-8(7)9/h17,20-21,28H,2-16,18-19,27H2,1H3,(H,29,36)(H,30,34)(H,31,37)(H,32,35)(H,38,39);2-6,10H,1H3/t20-,21+;/m0./s1.
What are the key properties of (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole?
(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole has a molecular weight of 687.88 g/mol, XLogP of 2.20, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole is sourced from PubChem (CID 144887121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).