(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

C39H46N6O2 — CID 143726419

IUPAC(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)C(CCc2ncc[nH]2)CN1C(=O)C(N)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H46N6O2/c1-26(2)19-34-25-44(38(46)35(40)22-27-11-13-29-7-3-5-9-31(29)20-27)33(15-16-37-42-17-18-43-37)24-45(34)39(47)36(41)23-28-12-14-30-8-4-6-10-32(30)21-28/h3-14,17-18,20-21,26,33-36H,15-16,19,22-25,40-41H2,1-2H3,(H,42,43)/t33?,34-,35-,36?/m1/s1
InChIKeyMOEJKDCDEWOIAK-LNAHPRNTSA-N
MW630.84 g/mol
LogP5.24
Rot. Bonds11

About (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 143726419) has the molecular formula C39H46N6O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
PubChem CID143726419
Molecular FormulaC39H46N6O2
Molecular Weight630.84 g/mol
Exact Mass630.37
IUPAC Name(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)C(CCc2ncc[nH]2)CN1C(=O)C(N)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H46N6O2/c1-26(2)19-34-25-44(38(46)35(40)22-27-11-13-29-7-3-5-9-31(29)20-27)33(15-16-37-42-17-18-43-37)24-45(34)39(47)36(41)23-28-12-14-30-8-4-6-10-32(30)21-28/h3-14,17-18,20-21,26,33-36H,15-16,19,22-25,40-41H2,1-2H3,(H,42,43)/t33?,34-,35-,36?/m1/s1
InChIKeyMOEJKDCDEWOIAK-LNAHPRNTSA-N
XLogP5.24
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 24810902
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
CID 143624025
3-[(5R)-1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]-N-(1H-imidazol-2-yl)propanamide
CID 143726495
tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 59555841
(2R)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propyl]-5-[3-(2-aminoethylamino)propyl]-2-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 15979123
(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69168705
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 143412473
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 89122466
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 11262409
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 11455369
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 67245929

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 143726419) is (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is CC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)C(CCc2ncc[nH]2)CN1C(=O)C(N)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The InChIKey is MOEJKDCDEWOIAK-LNAHPRNTSA-N. The full InChI is InChI=1S/C39H46N6O2/c1-26(2)19-34-25-44(38(46)35(40)22-27-11-13-29-7-3-5-9-31(29)20-27)33(15-16-37-42-17-18-43-37)24-45(34)39(47)36(41)23-28-12-14-30-8-4-6-10-32(30)21-28/h3-14,17-18,20-21,26,33-36H,15-16,19,22-25,40-41H2,1-2H3,(H,42,43)/t33?,34-,35-,36?/m1/s1.
What are the key properties of (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
(2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 630.84 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(5R)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-2-[2-(1H-imidazol-2-yl)ethyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 143726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).