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

C53H75N7O15S — CID 170273250

About methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 170273250) has the molecular formula C53H75N7O15S and a molecular weight of 1082.28 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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: 170273250
• Molecular Formula: C53H75N7O15S
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.50
• IUPAC Name: methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2C)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C53H75N7O15S/c1-31-15-20-42(32(2)27-31)76(68,69)59-38(21-22-54-48(65)73-51(4,5)6)46(63)60(13)43-35-17-19-41(72-26-24-56-50(67)75-53(10,11)12)37(30-35)36-28-34(16-18-40(36)71-25-23-55-49(66)74-52(7,8)9)29-39(47(64)70-14)58-44(61)33(3)57-45(43)62/h15-20,27-28,30,33,38-39,43,59H,21-26,29H2,1-14H3,(H,54,65)(H,55,66)(H,56,67)(H,57,62)(H,58,61)/t33-,38-,39-,43-/m0/s1
• InChIKey: NQAZYVJHRNGFGZ-SMTOMQPCSA-N
• XLogP: 5.26
• TPSA: 284.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.28
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 170273250) is methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)NS(=O)(=O)c2ccc(C)cc2C)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 NQAZYVJHRNGFGZ-SMTOMQPCSA-N. The full InChI is InChI=1S/C53H75N7O15S/c1-31-15-20-42(32(2)27-31)76(68,69)59-38(21-22-54-48(65)73-51(4,5)6)46(63)60(13)43-35-17-19-41(72-26-24-56-50(67)75-53(10,11)12)37(30-35)36-28-34(16-18-40(36)71-25-23-55-49(66)74-52(7,8)9)29-39(47(64)70-14)58-44(61)33(3)57-45(43)62/h15-20,27-28,30,33,38-39,43,59H,21-26,29H2,1-14H3,(H,54,65)(H,55,66)(H,56,67)(H,57,62)(H,58,61)/t33-,38-,39-,43-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 1082.28 g/mol, XLogP of 5.26, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 170273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).