(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide

C47H69ClN4O4 — CID 146608273

IUPAC(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide
SMILESCC(CCC(C)(C)OC(C(=O)NC(C)c1cccc2ccccc12)[C@H](N)CC1CCCCC1)OC(C(=O)NCCc1ccccc1Cl)[C@H](N)CC1CCCCC1
InChIInChI=1S/C47H69ClN4O4/c1-32(55-43(41(49)30-34-16-7-5-8-17-34)45(53)51-29-27-37-21-12-14-25-40(37)48)26-28-47(3,4)56-44(42(50)31-35-18-9-6-10-19-35)46(54)52-33(2)38-24-15-22-36-20-11-13-23-39(36)38/h11-15,20-25,32-35,41-44H,5-10,16-19,26-31,49-50H2,1-4H3,(H,51,53)(H,52,54)/t32?,33?,41-,42-,43?,44?/m1/s1
InChIKeyVGROGPVTOOUGNI-QYTULVIJSA-N
MW789.55 g/mol
LogP9.34
Rot. Bonds20

About (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide

(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide (PubChem CID 146608273) has the molecular formula C47H69ClN4O4 and a molecular weight of 789.55 g/mol. Its IUPAC name is (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide.

Molecular Properties

Compound Name(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide
PubChem CID146608273
Molecular FormulaC47H69ClN4O4
Molecular Weight789.55 g/mol
Exact Mass788.50
IUPAC Name(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide
SMILESCC(CCC(C)(C)OC(C(=O)NC(C)c1cccc2ccccc12)[C@H](N)CC1CCCCC1)OC(C(=O)NCCc1ccccc1Cl)[C@H](N)CC1CCCCC1
InChIInChI=1S/C47H69ClN4O4/c1-32(55-43(41(49)30-34-16-7-5-8-17-34)45(53)51-29-27-37-21-12-14-25-40(37)48)26-28-47(3,4)56-44(42(50)31-35-18-9-6-10-19-35)46(54)52-33(2)38-24-15-22-36-20-11-13-23-39(36)38/h11-15,20-25,32-35,41-44H,5-10,16-19,26-31,49-50H2,1-4H3,(H,51,53)(H,52,54)/t32?,33?,41-,42-,43?,44?/m1/s1
InChIKeyVGROGPVTOOUGNI-QYTULVIJSA-N
XLogP9.34
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.55
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide with MolForge

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Related Compounds

(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-olate
CID 144731844
(3R)-3-amino-4-cyclohexyl-2-ethoxy-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 146504833
1-[2-(2-chlorophenyl)ethyl]-3-(cyclohexylmethyl)urea
CID 108903046
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
N-(2-naphthalen-1-ylethyl)cyclohexanecarboxamide
CID 19963481
2-amino-N-(1-naphthalen-1-ylethyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784151
N-[2-(2-chlorophenyl)ethyl]-N'-[(1S)-1-naphthalen-1-ylethyl]ethane-1,2-diamine
CID 129364517
3-(2-chlorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 54480749
(2S)-1-N-[(2-chlorophenyl)methyl]-2-N-(1-naphthalen-1-ylethyl)cyclohexane-1,2-diamine;dihydrochloride
CID 158375573
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
2-cycloheptyl-1-naphthalen-1-ylethanamine
CID 114457695

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide?
The IUPAC name of (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide (CID 146608273) is (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide.
What is the SMILES notation for (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide?
The canonical SMILES for (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide is CC(CCC(C)(C)OC(C(=O)NC(C)c1cccc2ccccc12)[C@H](N)CC1CCCCC1)OC(C(=O)NCCc1ccccc1Cl)[C@H](N)CC1CCCCC1.
What is the InChIKey of (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide?
The InChIKey is VGROGPVTOOUGNI-QYTULVIJSA-N. The full InChI is InChI=1S/C47H69ClN4O4/c1-32(55-43(41(49)30-34-16-7-5-8-17-34)45(53)51-29-27-37-21-12-14-25-40(37)48)26-28-47(3,4)56-44(42(50)31-35-18-9-6-10-19-35)46(54)52-33(2)38-24-15-22-36-20-11-13-23-39(36)38/h11-15,20-25,32-35,41-44H,5-10,16-19,26-31,49-50H2,1-4H3,(H,51,53)(H,52,54)/t32?,33?,41-,42-,43?,44?/m1/s1.
What are the key properties of (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide?
(3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide has a molecular weight of 789.55 g/mol, XLogP of 9.34, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-[5-[(3R)-3-amino-4-cyclohexyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]oxy-5-methylhexan-2-yl]oxy-N-[2-(2-chlorophenyl)ethyl]-4-cyclohexylbutanamide is sourced from PubChem (CID 146608273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).