methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C37H49N7O12 — CID 170275534

About methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 170275534) has the molecular formula C37H49N7O12 and a molecular weight of 783.84 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 170275534
• Molecular Formula: C37H49N7O12
• Molecular Weight: 783.84 g/mol
• Exact Mass: 783.34
• IUPAC Name: methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(OCC(N)=O)c(c2)-c2cc(ccc2OCC(N)=O)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C37H49N7O12/c1-19-32(48)43-26(35(51)53-7)15-21-8-10-27(54-17-29(38)46)23(14-21)24-16-22(9-11-28(24)55-18-30(39)47)31(33(49)41-19)44(6)34(50)25(42-20(2)45)12-13-40-36(52)56-37(3,4)5/h8-11,14,16,19,25-26,31H,12-13,15,17-18H2,1-7H3,(H2,38,46)(H2,39,47)(H,40,52)(H,41,49)(H,42,45)(H,43,48)/t19-,25-,26-,31-/m0/s1
• InChIKey: HSERUWJIEIBZTJ-MLPGCFRTSA-N
• XLogP: -0.28
• TPSA: 276.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 170275534) is methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2ccc(OCC(N)=O)c(c2)-c2cc(ccc2OCC(N)=O)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is HSERUWJIEIBZTJ-MLPGCFRTSA-N. The full InChI is InChI=1S/C37H49N7O12/c1-19-32(48)43-26(35(51)53-7)15-21-8-10-27(54-17-29(38)46)23(14-21)24-16-22(9-11-28(24)55-18-30(39)47)31(33(49)41-19)44(6)34(50)25(42-20(2)45)12-13-40-36(52)56-37(3,4)5/h8-11,14,16,19,25-26,31H,12-13,15,17-18H2,1-7H3,(H2,38,46)(H2,39,47)(H,40,52)(H,41,49)(H,42,45)(H,43,48)/t19-,25-,26-,31-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 783.84 g/mol, XLogP of -0.28, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 170275534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).