(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

C37H42N6O3 — CID 11308054

IUPAC(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C37H42N6O3/c38-37(39)40-20-10-19-32(42-34(44)23-30-17-9-16-29-15-7-8-18-31(29)30)36(46)43-25-28(21-26-11-3-1-4-12-26)22-33(43)35(45)41-24-27-13-5-2-6-14-27/h1-9,11-18,28,32-33H,10,19-25H2,(H,41,45)(H,42,44)(H4,38,39,40)/t28-,32+,33+/m1/s1
InChIKeyGVPVGDSXVWSVRJ-IDYPCJJGSA-N
MW618.78 g/mol
LogP3.70
Rot. Bonds13

About (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 11308054) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID11308054
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Name(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C37H42N6O3/c38-37(39)40-20-10-19-32(42-34(44)23-30-17-9-16-29-15-7-8-18-31(29)30)36(46)43-25-28(21-26-11-3-1-4-12-26)22-33(43)35(45)41-24-27-13-5-2-6-14-27/h1-9,11-18,28,32-33H,10,19-25H2,(H,41,45)(H,42,44)(H4,38,39,40)/t28-,32+,33+/m1/s1
InChIKeyGVPVGDSXVWSVRJ-IDYPCJJGSA-N
XLogP3.70
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide (CID 11308054) is (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GVPVGDSXVWSVRJ-IDYPCJJGSA-N. The full InChI is InChI=1S/C37H42N6O3/c38-37(39)40-20-10-19-32(42-34(44)23-30-17-9-16-29-15-7-8-18-31(29)30)36(46)43-25-28(21-26-11-3-1-4-12-26)22-33(43)35(45)41-24-27-13-5-2-6-14-27/h1-9,11-18,28,32-33H,10,19-25H2,(H,41,45)(H,42,44)(H4,38,39,40)/t28-,32+,33+/m1/s1.
What are the key properties of (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 618.78 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,4-dibenzyl-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-naphthalen-1-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11308054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).