[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate

C39H56N4O10 — CID 118235138

IUPAC[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)N1CCC[C@H]1C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C39H56N4O10/c1-49-23-25-51-28-36(45)40-21-9-8-15-33(41-37(46)29-52-26-24-50-2)38(47)43-22-10-16-34(43)39(48)53-42-35(44)27-32-19-17-31(18-20-32)14-7-6-13-30-11-4-3-5-12-30/h3-5,11-12,17-20,33-34H,6-10,13-16,21-29H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t33-,34-/m0/s1
InChIKeyLRHGRGNVIKEFFV-HEVIKAOCSA-N
MW740.90 g/mol
LogP2.46
Rot. Bonds25

About [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 118235138) has the molecular formula C39H56N4O10 and a molecular weight of 740.90 g/mol. Its IUPAC name is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID118235138
Molecular FormulaC39H56N4O10
Molecular Weight740.90 g/mol
Exact Mass740.40
IUPAC Name[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)N1CCC[C@H]1C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C39H56N4O10/c1-49-23-25-51-28-36(45)40-21-9-8-15-33(41-37(46)29-52-26-24-50-2)38(47)43-22-10-16-34(43)39(48)53-42-35(44)27-32-19-17-31(18-20-32)14-7-6-13-30-11-4-3-5-12-30/h3-5,11-12,17-20,33-34H,6-10,13-16,21-29H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t33-,34-/m0/s1
InChIKeyLRHGRGNVIKEFFV-HEVIKAOCSA-N
XLogP2.46
TPSA170.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.90
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2,6-bis[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexanoyl]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 154241917
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-3-[[(2S)-2,6-bis[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexanoyl]amino]-2-methylpropanoate
CID 129062461
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate;bis([[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazine-1-carboxylate)
CID 159680349
2-[[1-[2-(4-hydroxybutoxycarbonyl)pyrrolidin-1-yl]-1-oxo-6-(propoxycarbonylamino)hexan-2-yl]amino]-4-phenylbutanoic acid
CID 71028505
N-[2-[2-[2-[2-[2-[2-[[(2S)-5-amino-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 58975897
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,5-bis[(2-acetyloxyacetyl)amino]pentanoyl]amino]propanoate
CID 118235292
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
benzyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylate;(Z)-but-2-enedioic acid
CID 160974779
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
CID 89202777
9H-fluoren-9-ylmethyl N-[2-[2-[2-[[(5R)-6-[(2R)-2-cyanopyrrolidin-1-yl]-5-(ethoxycarbonylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 59574068

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate (CID 118235138) is [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate is COCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)N1CCC[C@H]1C(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LRHGRGNVIKEFFV-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H56N4O10/c1-49-23-25-51-28-36(45)40-21-9-8-15-33(41-37(46)29-52-26-24-50-2)38(47)43-22-10-16-34(43)39(48)53-42-35(44)27-32-19-17-31(18-20-32)14-7-6-13-30-11-4-3-5-12-30/h3-5,11-12,17-20,33-34H,6-10,13-16,21-29H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t33-,34-/m0/s1.
What are the key properties of [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 740.90 g/mol, XLogP of 2.46, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] (2S)-1-[(2S)-2,6-bis[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118235138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).