(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H52N6O8 — CID 70826629

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCN1CCN(c2ccc3c(c2)CN(C(=O)O[C@@H]2C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)C3)CC1
InChIInChI=1S/C37H52N6O8/c1-36(2,3)51-34(48)38-29-11-9-7-5-6-8-10-26-20-37(26,33(46)47)39-31(44)30-19-28(23-43(30)32(29)45)50-35(49)42-21-24-12-13-27(18-25(24)22-42)41-16-14-40(4)15-17-41/h8,10,12-13,18,26,28-30H,5-7,9,11,14-17,19-23H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/b10-8-/t26-,28-,29+,30+,37-/m1/s1
InChIKeyYJSHSSZLUMXYKZ-XPGVGVHSSA-N
MW708.86 g/mol
LogP3.23
Rot. Bonds4

About (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70826629) has the molecular formula C37H52N6O8 and a molecular weight of 708.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID70826629
Molecular FormulaC37H52N6O8
Molecular Weight708.86 g/mol
Exact Mass708.38
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCN1CCN(c2ccc3c(c2)CN(C(=O)O[C@@H]2C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)C3)CC1
InChIInChI=1S/C37H52N6O8/c1-36(2,3)51-34(48)38-29-11-9-7-5-6-8-10-26-20-37(26,33(46)47)39-31(44)30-19-28(23-43(30)32(29)45)50-35(49)42-21-24-12-13-27(18-25(24)22-42)41-16-14-40(4)15-17-41/h8,10,12-13,18,26,28-30H,5-7,9,11,14-17,19-23H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/b10-8-/t26-,28-,29+,30+,37-/m1/s1
InChIKeyYJSHSSZLUMXYKZ-XPGVGVHSSA-N
XLogP3.23
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
(1S,4R,6S,7E,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68857464
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 72715566
(4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70938161
(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid
CID 90992443
[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70330789
(1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859314
(1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859431
[(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 91366826
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
[(1S,4R,6S,14S,18R)-4-(benzenesulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 91171396
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90860500

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70826629) is (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CN1CCN(c2ccc3c(c2)CN(C(=O)O[C@@H]2C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C2)C3)CC1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is YJSHSSZLUMXYKZ-XPGVGVHSSA-N. The full InChI is InChI=1S/C37H52N6O8/c1-36(2,3)51-34(48)38-29-11-9-7-5-6-8-10-26-20-37(26,33(46)47)39-31(44)30-19-28(23-43(30)32(29)45)50-35(49)42-21-24-12-13-27(18-25(24)22-42)41-16-14-40(4)15-17-41/h8,10,12-13,18,26,28-30H,5-7,9,11,14-17,19-23H2,1-4H3,(H,38,48)(H,39,44)(H,46,47)/b10-8-/t26-,28-,29+,30+,37-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 708.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70826629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).