[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide

C74H106N8O17S2 — CID 161152660

IUPAC[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S@@](=O)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)[S@@](N)=O
InChIInChI=1S/C37H52N4O8S.C33H43N3O8.C4H11NOS/c1-35(2,3)49-30(42)18-24-14-10-8-7-9-11-17-27-20-37(27,33(45)39-50(47)36(4,5)6)38-31(43)29-19-28(23-41(29)32(24)44)48-34(46)40-21-25-15-12-13-16-26(25)22-40;1-32(2,3)44-27(37)15-21-11-7-5-4-6-8-14-24-17-33(24,30(40)41)34-28(38)26-16-25(20-36(26)29(21)39)43-31(42)35-18-22-12-9-10-13-23(22)19-35;1-4(2,3)7(5)6/h11-13,15-17,24,27-29H,7-10,14,18-23H2,1-6H3,(H,38,43)(H,39,45);8-10,12-14,21,24-26H,4-7,11,15-20H2,1-3H3,(H,34,38)(H,40,41);5H2,1-3H3/b17-11-;14-8-;/t24-,27-,28-,29+,37-,50+;21-,24-,25-,26+,33-;7-/m110/s1
InChIKeyUOWRVPSKCHIGQZ-UQONHGPPSA-N
MW1443.83 g/mol
LogP8.77
Rot. Bonds9

About [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide

[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide (PubChem CID 161152660) has the molecular formula C74H106N8O17S2 and a molecular weight of 1443.83 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide
PubChem CID161152660
Molecular FormulaC74H106N8O17S2
Molecular Weight1443.83 g/mol
Exact Mass1442.71
IUPAC Name[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S@@](=O)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)[S@@](N)=O
InChIInChI=1S/C37H52N4O8S.C33H43N3O8.C4H11NOS/c1-35(2,3)49-30(42)18-24-14-10-8-7-9-11-17-27-20-37(27,33(45)39-50(47)36(4,5)6)38-31(43)29-19-28(23-41(29)32(24)44)48-34(46)40-21-25-15-12-13-16-26(25)22-40;1-32(2,3)44-27(37)15-21-11-7-5-4-6-8-14-24-17-33(24,30(40)41)34-28(38)26-16-25(20-36(26)29(21)39)43-31(42)35-18-22-12-9-10-13-23(22)19-35;1-4(2,3)7(5)6/h11-13,15-17,24,27-29H,7-10,14,18-23H2,1-6H3,(H,38,43)(H,39,45);8-10,12-14,21,24-26H,4-7,11,15-20H2,1-3H3,(H,34,38)(H,40,41);5H2,1-3H3/b17-11-;14-8-;/t24-,27-,28-,29+,37-,50+;21-,24-,25-,26+,33-;7-/m110/s1
InChIKeyUOWRVPSKCHIGQZ-UQONHGPPSA-N
XLogP8.77
TPSA337.06 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.83
LogP ≤ 58.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropanecarbonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 159173529
[(1S,4R,6S,7Z,14R,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 158414934
[(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 161198269
(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
[(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,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)-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,7Z,14R,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 160575175
[(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,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,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
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 159236439

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide (CID 161152660) is [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)N[S@@](=O)C(C)(C)C)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.CC(C)(C)[S@@](N)=O.
What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide?
The InChIKey is UOWRVPSKCHIGQZ-UQONHGPPSA-N. The full InChI is InChI=1S/C37H52N4O8S.C33H43N3O8.C4H11NOS/c1-35(2,3)49-30(42)18-24-14-10-8-7-9-11-17-27-20-37(27,33(45)39-50(47)36(4,5)6)38-31(43)29-19-28(23-41(29)32(24)44)48-34(46)40-21-25-15-12-13-16-26(25)22-40;1-32(2,3)44-27(37)15-21-11-7-5-4-6-8-14-24-17-33(24,30(40)41)34-28(38)26-16-25(20-36(26)29(21)39)43-31(42)35-18-22-12-9-10-13-23(22)19-35;1-4(2,3)7(5)6/h11-13,15-17,24,27-29H,7-10,14,18-23H2,1-6H3,(H,38,43)(H,39,45);8-10,12-14,21,24-26H,4-7,11,15-20H2,1-3H3,(H,34,38)(H,40,41);5H2,1-3H3/b17-11-;14-8-;/t24-,27-,28-,29+,37-,50+;21-,24-,25-,26+,33-;7-/m110/s1.
What are the key properties of [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide?
[(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 1443.83 g/mol, XLogP of 8.77, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14R,18R)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14R,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 161152660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).