tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

C105H157N11O33S2 — CID 158094854

About tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid

tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (PubChem CID 158094854) has the molecular formula C105H157N11O33S2 and a molecular weight of 2165.59 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
• PubChem CID: 158094854
• Molecular Formula: C105H157N11O33S2
• Molecular Weight: 2165.59 g/mol
• Exact Mass: 2164.04
• IUPAC Name: tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
• SMILES: C.CCOC(=O)C[C@H](C)O.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)CCNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)CCNC3=O.C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)O)cc3n21.C[C@H](O)CC(N)=O.C[C@H](O)CCNC(=O)OC(C)(C)C.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1
• InChI: InChI=1S/C23H32N2O6.C16H18N2O3.C14H14N2O3.C14H15NO4.C9H17NO5S.C9H17NO4S.C9H19NO3.C6H12O3.C4H9NO2.CH4/c1-7-29-20(26)17-10-9-16-13-19(21(27)30-8-2)25(18(16)14-17)15(3)11-12-24-22(28)31-23(4,5)6;1-3-21-16(20)12-5-4-11-8-14-15(19)17-7-6-10(2)18(14)13(11)9-12;1-8-4-5-15-13(17)12-6-9-2-3-10(14(18)19)7-11(9)16(8)12;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-7(11)5-6-10-8(12)13-9(2,3)4;1-3-9-6(8)4-5(2)7;1-3(6)2-4(5)7;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,24,28);4-5,8-10H,3,6-7H2,1-2H3,(H,17,19);2-3,6-8H,4-5H2,1H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3;7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3,(H,10,12);5,7H,3-4H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);1H4/t15-;10-;8-;;7-;7-,15?;7-;5-;3-;/m111.00000./s1
• InChIKey: FONUQVIKNLGHOM-NKUQNHGNSA-N
• XLogP: 15.91
• TPSA: 593.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.59
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?

The IUPAC name of tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid (CID 158094854) is tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid.

What is the SMILES notation for tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?

The canonical SMILES for tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is C.CCOC(=O)C[C@H](C)O.CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n([C@H](C)CCNC(=O)OC(C)(C)C)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)CCNC3=O.C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)O)cc3n21.C[C@H](O)CC(N)=O.C[C@H](O)CCNC(=O)OC(C)(C)C.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)(=O)O1.C[C@H]1CCN(C(=O)OC(C)(C)C)S(=O)O1.

What is the InChIKey of tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?

The InChIKey is FONUQVIKNLGHOM-NKUQNHGNSA-N. The full InChI is InChI=1S/C23H32N2O6.C16H18N2O3.C14H14N2O3.C14H15NO4.C9H17NO5S.C9H17NO4S.C9H19NO3.C6H12O3.C4H9NO2.CH4/c1-7-29-20(26)17-10-9-16-13-19(21(27)30-8-2)25(18(16)14-17)15(3)11-12-24-22(28)31-23(4,5)6;1-3-21-16(20)12-5-4-11-8-14-15(19)17-7-6-10(2)18(14)13(11)9-12;1-8-4-5-15-13(17)12-6-9-2-3-10(14(18)19)7-11(9)16(8)12;1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10;1-7-5-6-10(16(12,13)15-7)8(11)14-9(2,3)4;1-7-5-6-10(15(12)14-7)8(11)13-9(2,3)4;1-7(11)5-6-10-8(12)13-9(2,3)4;1-3-9-6(8)4-5(2)7;1-3(6)2-4(5)7;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H,24,28);4-5,8-10H,3,6-7H2,1-2H3,(H,17,19);2-3,6-8H,4-5H2,1H3,(H,15,17)(H,18,19);5-8,15H,3-4H2,1-2H3;7H,5-6H2,1-4H3;7H,5-6H2,1-4H3;7,11H,5-6H2,1-4H3,(H,10,12);5,7H,3-4H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);1H4/t15-;10-;8-;;7-;7-,15?;7-;5-;3-;/m111.00000./s1.

What are the key properties of tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid?

tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid has a molecular weight of 2165.59 g/mol, XLogP of 15.91, 23 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-3-hydroxybutyl]carbamate;tert-butyl (6S)-6-methyl-2,2-dioxooxathiazinane-3-carboxylate;tert-butyl (6S)-6-methyl-2-oxooxathiazinane-3-carboxylate;diethyl 1H-indole-2,6-dicarboxylate;diethyl 1-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]indole-2,6-dicarboxylate;ethyl (3S)-3-hydroxybutanoate;ethyl (5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylate;(3S)-3-hydroxybutanamide;methane;(5R)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid is sourced from PubChem (CID 158094854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).