(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C38H45N6O4+ — CID 67685234

IUPAC(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C38H44N6O4/c1-5-27(2)35(43(29(4)45)36-21-40-26-42(36)22-31-17-15-30(20-39)16-18-31)24-41(23-33-13-8-12-32-11-6-7-14-34(32)33)25-37(46)44(38(47)48)19-9-10-28(44)3/h6-8,11-18,21,26-28,35H,5,9-10,19,22-25H2,1-4H3/p+1/t27-,28+,35+,44?/m0/s1
InChIKeyLGODVKVDFQSWOI-FOCJQSACSA-O
MW649.82 g/mol
LogP6.43
Rot. Bonds12

About (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 67685234) has the molecular formula C38H45N6O4+ and a molecular weight of 649.82 g/mol. Its IUPAC name is (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID67685234
Molecular FormulaC38H45N6O4+
Molecular Weight649.82 g/mol
Exact Mass649.35
IUPAC Name(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC[C@H](C)[C@@H](CN(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C38H44N6O4/c1-5-27(2)35(43(29(4)45)36-21-40-26-42(36)22-31-17-15-30(20-39)16-18-31)24-41(23-33-13-8-12-32-11-6-7-14-34(32)33)25-37(46)44(38(47)48)19-9-10-28(44)3/h6-8,11-18,21,26-28,35H,5,9-10,19,22-25H2,1-4H3/p+1/t27-,28+,35+,44?/m0/s1
InChIKeyLGODVKVDFQSWOI-FOCJQSACSA-O
XLogP6.43
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 67685234) is (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC[C@H](C)[C@@H](CN(CC(=O)[N+]1(C(=O)O)CCC[C@H]1C)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is LGODVKVDFQSWOI-FOCJQSACSA-O. The full InChI is InChI=1S/C38H44N6O4/c1-5-27(2)35(43(29(4)45)36-21-40-26-42(36)22-31-17-15-30(20-39)16-18-31)24-41(23-33-13-8-12-32-11-6-7-14-34(32)33)25-37(46)44(38(47)48)19-9-10-28(44)3/h6-8,11-18,21,26-28,35H,5,9-10,19,22-25H2,1-4H3/p+1/t27-,28+,35+,44?/m0/s1.
What are the key properties of (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 649.82 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 67685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).