benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine

C67H124ClF2N13O11 — CID 161475249

About benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine

benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine (PubChem CID 161475249) has the molecular formula C67H124ClF2N13O11 and a molecular weight of 1361.26 g/mol. Its IUPAC name is benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine.

Molecular Properties

• Compound Name: benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine
• PubChem CID: 161475249
• Molecular Formula: C67H124ClF2N13O11
• Molecular Weight: 1361.26 g/mol
• Exact Mass: 1359.92
• IUPAC Name: benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine
• SMILES: C.CNCC[C@H](C)N.CNCC[C@H](C)NC.CNCC[C@H](C)NC(=O)OC(C)(C)C.CN[C@@H](C)CCN.CO.C[C@@H](CCN)NC(=O)OC(C)(C)C.C[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn3CC2N1C.O=C(Cl)OCc1ccccc1
• InChI: InChI=1S/C22H23F2N3O4.C10H22N2O2.C9H20N2O2.C8H7ClO2.C6H16N2.2C5H14N2.CH4O.CH4/c1-12-7-8-27-18(25(12)2)11-26-10-15(20(29)21(30)19(26)22(27)31)17(28)6-4-13-3-5-14(23)9-16(13)24;1-8(6-7-11-5)12-9(13)14-10(2,3)4;1-7(5-6-10)11-8(12)13-9(2,3)4;9-8(10)11-6-7-4-2-1-3-5-7;1-6(8-3)4-5-7-2;1-5(6)3-4-7-2;1-5(7-2)3-4-6;1-2;/h3,5,9-10,12,18,30H,4,6-8,11H2,1-2H3;8,11H,6-7H2,1-5H3,(H,12,13);7H,5-6,10H2,1-4H3,(H,11,12);1-5H,6H2;6-8H,4-5H2,1-3H3;2*5,7H,3-4,6H2,1-2H3;2H,1H3;1H4/t12-,18?;8-;7-;;6-;2*5-;;/m000.000../s1
• InChIKey: WDPYAHUUIOWNFI-YREMEXCBSA-N
• XLogP: 7.81
• TPSA: 344.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.26
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine?

The IUPAC name of benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine (CID 161475249) is benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine.

What is the SMILES notation for benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine?

The canonical SMILES for benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine is C.CNCC[C@H](C)N.CNCC[C@H](C)NC.CNCC[C@H](C)NC(=O)OC(C)(C)C.CN[C@@H](C)CCN.CO.C[C@@H](CCN)NC(=O)OC(C)(C)C.C[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn3CC2N1C.O=C(Cl)OCc1ccccc1.

What is the InChIKey of benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine?

The InChIKey is WDPYAHUUIOWNFI-YREMEXCBSA-N. The full InChI is InChI=1S/C22H23F2N3O4.C10H22N2O2.C9H20N2O2.C8H7ClO2.C6H16N2.2C5H14N2.CH4O.CH4/c1-12-7-8-27-18(25(12)2)11-26-10-15(20(29)21(30)19(26)22(27)31)17(28)6-4-13-3-5-14(23)9-16(13)24;1-8(6-7-11-5)12-9(13)14-10(2,3)4;1-7(5-6-10)11-8(12)13-9(2,3)4;9-8(10)11-6-7-4-2-1-3-5-7;1-6(8-3)4-5-7-2;1-5(6)3-4-7-2;1-5(7-2)3-4-6;1-2;/h3,5,9-10,12,18,30H,4,6-8,11H2,1-2H3;8,11H,6-7H2,1-5H3,(H,12,13);7H,5-6,10H2,1-4H3,(H,11,12);1-5H,6H2;6-8H,4-5H2,1-3H3;2*5,7H,3-4,6H2,1-2H3;2H,1H3;1H4/t12-,18?;8-;7-;;6-;2*5-;;/m000.000../s1.

What are the key properties of benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine?

benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine has a molecular weight of 1361.26 g/mol, XLogP of 7.81, 23 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl carbonochloridate;tert-butyl N-[(2S)-4-aminobutan-2-yl]carbamate;tert-butyl N-[(2S)-4-(methylamino)butan-2-yl]carbamate;(5S)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-4,5-dimethyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S)-1-N,3-N-dimethylbutane-1,3-diamine;methane;methanol;(3S)-1-N-methylbutane-1,3-diamine;(3S)-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 161475249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).