methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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

C53H82N8O15 — CID 145311012

About methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 145311012) has the molecular formula C53H82N8O15 and a molecular weight of 1071.28 g/mol. Its IUPAC name is methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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: 145311012
• Molecular Formula: C53H82N8O15
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.59
• IUPAC Name: methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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: CN[C@@H](COCC(C)C)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C53H82N8O15/c1-31(2)29-71-30-39(54-13)44(63)59-37(20-21-55-48(67)74-51(4,5)6)46(65)61(14)42-34-17-19-41(73-25-23-57-50(69)76-53(10,11)12)36(28-34)35-26-33(16-18-40(35)72-24-22-56-49(68)75-52(7,8)9)27-38(47(66)70-15)60-43(62)32(3)58-45(42)64/h16-19,26,28,31-32,37-39,42,54H,20-25,27,29-30H2,1-15H3,(H,55,67)(H,56,68)(H,57,69)(H,58,64)(H,59,63)(H,60,62)/t32-,37-,38-,39-,42-/m0/s1
• InChIKey: WBPSYUVZQHDCLJ-USELPZRLSA-N
• XLogP: 4.04
• TPSA: 288.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.28
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 145311012) is methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 CN[C@@H](COCC(C)C)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 WBPSYUVZQHDCLJ-USELPZRLSA-N. The full InChI is InChI=1S/C53H82N8O15/c1-31(2)29-71-30-39(54-13)44(63)59-37(20-21-55-48(67)74-51(4,5)6)46(65)61(14)42-34-17-19-41(73-25-23-57-50(69)76-53(10,11)12)36(28-34)35-26-33(16-18-40(35)72-24-22-56-49(68)75-52(7,8)9)27-38(47(66)70-15)60-43(62)32(3)58-45(42)64/h16-19,26,28,31-32,37-39,42,54H,20-25,27,29-30H2,1-15H3,(H,55,67)(H,56,68)(H,57,69)(H,58,64)(H,59,63)(H,60,62)/t32-,37-,38-,39-,42-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 1071.28 g/mol, XLogP of 4.04, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-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 145311012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).