(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid

C45H65NO3 — CID 162805502

IUPAC(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)[C@H]1C(C2(c3ccccc3)CCCCC2)C=C[C@@H](C[C@@H](CC=CCCC2CCCCC2)CCc2ccccc2)[C@H]1CCN
InChIInChI=1S/C45H65NO3/c1-34(47)42(44(48)49)43-40(29-32-46)38(27-28-41(43)45(30-15-6-16-31-45)39-23-13-5-14-24-39)33-37(26-25-36-20-10-3-11-21-36)22-12-4-9-19-35-17-7-2-8-18-35/h3-5,10-14,20-21,23-24,27-28,34-35,37-38,40-43,47H,2,6-9,15-19,22,25-26,29-33,46H2,1H3,(H,48,49)/t34-,37-,38-,40+,41?,42-,43+/m0/s1
InChIKeyNHGUGBMFPOALTR-YXWOTDPTSA-N
MW668.02 g/mol
LogP10.30
Rot. Bonds17

About (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid

(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid (PubChem CID 162805502) has the molecular formula C45H65NO3 and a molecular weight of 668.02 g/mol. Its IUPAC name is (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
PubChem CID162805502
Molecular FormulaC45H65NO3
Molecular Weight668.02 g/mol
Exact Mass667.50
IUPAC Name(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)[C@H]1C(C2(c3ccccc3)CCCCC2)C=C[C@@H](C[C@@H](CC=CCCC2CCCCC2)CCc2ccccc2)[C@H]1CCN
InChIInChI=1S/C45H65NO3/c1-34(47)42(44(48)49)43-40(29-32-46)38(27-28-41(43)45(30-15-6-16-31-45)39-23-13-5-14-24-39)33-37(26-25-36-20-10-3-11-21-36)22-12-4-9-19-35-17-7-2-8-18-35/h3-5,10-14,20-21,23-24,27-28,34-35,37-38,40-43,47H,2,6-9,15-19,22,25-26,29-33,46H2,1H3,(H,48,49)/t34-,37-,38-,40+,41?,42-,43+/m0/s1
InChIKeyNHGUGBMFPOALTR-YXWOTDPTSA-N
XLogP10.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
CID 163070355
(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017288
12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017286
2-[2-(2-aminoethyl)-6-benzyl-3-(6-hydroxyundec-4-enyl)cyclohexyl]-3-hydroxybutanoic acid
CID 163085604
4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
CID 162811390
2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
CID 163160078
2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid
CID 162811577
(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid
CID 162804495
[3-(cyclohexylmethyl)-6-phenylhexyl]benzene
CID 173252623
[6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]benzene
CID 564248
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid (CID 162805502) is (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid is C[C@H](O)[C@H](C(=O)O)[C@H]1C(C2(c3ccccc3)CCCCC2)C=C[C@@H](C[C@@H](CC=CCCC2CCCCC2)CCc2ccccc2)[C@H]1CCN.
What is the InChIKey of (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid?
The InChIKey is NHGUGBMFPOALTR-YXWOTDPTSA-N. The full InChI is InChI=1S/C45H65NO3/c1-34(47)42(44(48)49)43-40(29-32-46)38(27-28-41(43)45(30-15-6-16-31-45)39-23-13-5-14-24-39)33-37(26-25-36-20-10-3-11-21-36)22-12-4-9-19-35-17-7-2-8-18-35/h3-5,10-14,20-21,23-24,27-28,34-35,37-38,40-43,47H,2,6-9,15-19,22,25-26,29-33,46H2,1H3,(H,48,49)/t34-,37-,38-,40+,41?,42-,43+/m0/s1.
What are the key properties of (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid?
(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid has a molecular weight of 668.02 g/mol, XLogP of 10.30, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 162805502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).