(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid

C44H77N7O11 — CID 71171452

IUPAC(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C44H77N7O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(54)50-36(43(59)60)21-22-38(53)48-24-25-61-26-27-62-31-40(55)47-23-18-17-19-33(42(57)58)28-37(52)44(2,3)51-41(56)35(45)29-34-30-46-32-49-34/h30,32-33,35-36H,4-29,31,45H2,1-3H3,(H,46,49)(H,47,55)(H,48,53)(H,50,54)(H,51,56)(H,57,58)(H,59,60)/t33-,35+,36+/m1/s1
InChIKeyMHCQWMQZUPUURE-YGIRKPQBSA-N
MW880.14 g/mol
LogP4.10
Rot. Bonds40

About (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid

(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid (PubChem CID 71171452) has the molecular formula C44H77N7O11 and a molecular weight of 880.14 g/mol. Its IUPAC name is (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
PubChem CID71171452
Molecular FormulaC44H77N7O11
Molecular Weight880.14 g/mol
Exact Mass879.57
IUPAC Name(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C44H77N7O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(54)50-36(43(59)60)21-22-38(53)48-24-25-61-26-27-62-31-40(55)47-23-18-17-19-33(42(57)58)28-37(52)44(2,3)51-41(56)35(45)29-34-30-46-32-49-34/h30,32-33,35-36H,4-29,31,45H2,1-3H3,(H,46,49)(H,47,55)(H,48,53)(H,50,54)(H,51,56)(H,57,58)(H,59,60)/t33-,35+,36+/m1/s1
InChIKeyMHCQWMQZUPUURE-YGIRKPQBSA-N
XLogP4.10
TPSA281.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.14
LogP ≤ 54.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid with MolForge

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Related Compounds

(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171448
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
CID 160840763
(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane
CID 160860681
(2S)-2-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 88995103
CID 58954565
CID 58954565
(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 158616976
CID 59602951
CID 59602951
18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen
CID 159929650
CID 59602901
CID 59602901
CID 58954604
CID 58954604
(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159747739
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid
CID 158950911

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid?
The IUPAC name of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid (CID 71171452) is (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid?
The InChIKey is MHCQWMQZUPUURE-YGIRKPQBSA-N. The full InChI is InChI=1S/C44H77N7O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-39(54)50-36(43(59)60)21-22-38(53)48-24-25-61-26-27-62-31-40(55)47-23-18-17-19-33(42(57)58)28-37(52)44(2,3)51-41(56)35(45)29-34-30-46-32-49-34/h30,32-33,35-36H,4-29,31,45H2,1-3H3,(H,46,49)(H,47,55)(H,48,53)(H,50,54)(H,51,56)(H,57,58)(H,59,60)/t33-,35+,36+/m1/s1.
What are the key properties of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid?
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid has a molecular weight of 880.14 g/mol, XLogP of 4.10, 40 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 71171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).