[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

C42H51N3O6 — CID 144709507

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@H]2C(O)CC(O)[C@@H]2CCC(O)CCc2ccccc2)cc1
InChIInChI=1S/C42H51N3O6/c43-26-38(42(50)45-34-18-17-33-27-44-23-22-32(33)24-34)31-15-12-30(13-16-31)28-51-41(49)11-7-2-1-6-10-36-37(40(48)25-39(36)47)21-20-35(46)19-14-29-8-4-3-5-9-29/h1,3-6,8-9,12-13,15-18,22-24,27,35-40,46-48H,2,7,10-11,14,19-21,25-26,28,43H2,(H,45,50)/b6-1-/t35?,36-,37-,38?,39?,40?/m1/s1
InChIKeyKUINCCADIITPAM-LPXIRQMCSA-N
MW693.89 g/mol
LogP6.21
Rot. Bonds18

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 144709507) has the molecular formula C42H51N3O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
PubChem CID144709507
Molecular FormulaC42H51N3O6
Molecular Weight693.89 g/mol
Exact Mass693.38
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@H]2C(O)CC(O)[C@@H]2CCC(O)CCc2ccccc2)cc1
InChIInChI=1S/C42H51N3O6/c43-26-38(42(50)45-34-18-17-33-27-44-23-22-32(33)24-34)31-15-12-30(13-16-31)28-51-41(49)11-7-2-1-6-10-36-37(40(48)25-39(36)47)21-20-35(46)19-14-29-8-4-3-5-9-29/h1,3-6,8-9,12-13,15-18,22-24,27,35-40,46-48H,2,7,10-11,14,19-21,25-26,28,43H2,(H,45,50)/b6-1-/t35?,36-,37-,38?,39?,40?/m1/s1
InChIKeyKUINCCADIITPAM-LPXIRQMCSA-N
XLogP6.21
TPSA155.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 7-[2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 123777187
[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669103
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
dichloromethane;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;3-[4-(hydroxymethyl)phenyl]-1-isoquinolin-6-ylpentan-2-one;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;[4-(1-isoquinolin-6-yl-2-oxopentan-3-yl)phenyl]methyl (Z)-7-[(2R,3R,5S)-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-3,5-bis[tri(propan-2-yl)silyloxy]cyclopentyl]hept-5-enoate;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5S)-3-methyl-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-5-tri(propan-2-yl)silyloxycyclopentyl]hept-5-enoate;(Z)-7-[(1R,2S,3R,5S)-3-methyl-2-[(3R)-5-phenyl-3-tri(propan-2-yl)silyloxypentyl]-5-tri(propan-2-yl)silyloxycyclopentyl]hept-5-enoic acid;tri(propan-2-yl)silyl trifluoromethanesulfonate
CID 163772570

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 144709507) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCC/C=C\C[C@H]2C(O)CC(O)[C@@H]2CCC(O)CCc2ccccc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
The InChIKey is KUINCCADIITPAM-LPXIRQMCSA-N. The full InChI is InChI=1S/C42H51N3O6/c43-26-38(42(50)45-34-18-17-33-27-44-23-22-32(33)24-34)31-15-12-30(13-16-31)28-51-41(49)11-7-2-1-6-10-36-37(40(48)25-39(36)47)21-20-35(46)19-14-29-8-4-3-5-9-29/h1,3-6,8-9,12-13,15-18,22-24,27,35-40,46-48H,2,7,10-11,14,19-21,25-26,28,43H2,(H,45,50)/b6-1-/t35?,36-,37-,38?,39?,40?/m1/s1.
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 693.89 g/mol, XLogP of 6.21, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 144709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).