methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate

C40H48N6O7 — CID 58780227

About methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate

methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate (PubChem CID 58780227) has the molecular formula C40H48N6O7 and a molecular weight of 724.86 g/mol. Its IUPAC name is methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate
• PubChem CID: 58780227
• Molecular Formula: C40H48N6O7
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.36
• IUPAC Name: methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate
• SMILES: COC(=O)[C@@H]1CCCCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C40H48N6O7/c1-23(47)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)52-3)33-28-15-8-5-12-24(28)20-26(35(33)51-2)14-7-10-17-31(39(50)53-4)46-37(48)30(45-38(32)49)18-11-19-43-40(41)42/h5-6,8-9,12-13,15-16,20-21,30-32H,7,10-11,14,17-19,22H2,1-4H3,(H,44,47)(H,45,49)(H,46,48)(H4,41,42,43)/t30-,31+,32?/m1/s1
• InChIKey: MTEIJPLRBHJEDI-ZYWOQNTESA-N
• XLogP: 3.65
• TPSA: 196.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate?

The IUPAC name of methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate (CID 58780227) is methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate.

What is the SMILES notation for methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate?

The canonical SMILES for methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate is COC(=O)[C@@H]1CCCCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1.

What is the InChIKey of methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate?

The InChIKey is MTEIJPLRBHJEDI-ZYWOQNTESA-N. The full InChI is InChI=1S/C40H48N6O7/c1-23(47)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)52-3)33-28-15-8-5-12-24(28)20-26(35(33)51-2)14-7-10-17-31(39(50)53-4)46-37(48)30(45-38(32)49)18-11-19-43-40(41)42/h5-6,8-9,12-13,15-16,20-21,30-32H,7,10-11,14,17-19,22H2,1-4H3,(H,44,47)(H,45,49)(H,46,48)(H4,41,42,43)/t30-,31+,32?/m1/s1.

What are the key properties of methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate?

methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate has a molecular weight of 724.86 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15R,18S)-12-acetamido-15-[3-(diaminomethylideneamino)propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaene-18-carboxylate is sourced from PubChem (CID 58780227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).