(5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide

C43H57N13O8 — CID 25230931

About (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide

(5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide (PubChem CID 25230931) has the molecular formula C43H57N13O8 and a molecular weight of 884.01 g/mol. Its IUPAC name is (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide.

Molecular Properties

• Compound Name: (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide
• PubChem CID: 25230931
• Molecular Formula: C43H57N13O8
• Molecular Weight: 884.01 g/mol
• Exact Mass: 883.45
• IUPAC Name: (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide
• SMILES: NC(=O)[C@H]1CCCCNC(=O)C[C@@H]2NC(=O)N(C2=O)C2(CCNCC2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C43H57N13O8/c44-35(58)29-13-6-7-17-48-34(57)23-33-39(62)56(42(64)55-33)43(15-19-47-20-16-43)40(63)54-31(21-25-9-2-1-3-10-25)37(60)52-30(14-8-18-49-41(45)46)36(59)53-32(38(61)51-29)22-26-24-50-28-12-5-4-11-27(26)28/h1-5,9-12,24,29-33,47,50H,6-8,13-23H2,(H2,44,58)(H,48,57)(H,51,61)(H,52,60)(H,53,59)(H,54,63)(H,55,64)(H4,45,46,49)/t29-,30-,31-,32+,33+/m1/s1
• InChIKey: LIPMQHGGHLKNNX-GRIKCTGOSA-N
• XLogP: -1.84
• TPSA: 330.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.01
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide?

The IUPAC name of (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide (CID 25230931) is (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide.

What is the SMILES notation for (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide?

The canonical SMILES for (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide is NC(=O)[C@H]1CCCCNC(=O)C[C@@H]2NC(=O)N(C2=O)C2(CCNCC2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide?

The InChIKey is LIPMQHGGHLKNNX-GRIKCTGOSA-N. The full InChI is InChI=1S/C43H57N13O8/c44-35(58)29-13-6-7-17-48-34(57)23-33-39(62)56(42(64)55-33)43(15-19-47-20-16-43)40(63)54-31(21-25-9-2-1-3-10-25)37(60)52-30(14-8-18-49-41(45)46)36(59)53-32(38(61)51-29)22-26-24-50-28-12-5-4-11-27(26)28/h1-5,9-12,24,29-33,47,50H,6-8,13-23H2,(H2,44,58)(H,48,57)(H,51,61)(H,52,60)(H,53,59)(H,54,63)(H,55,64)(H4,45,46,49)/t29-,30-,31-,32+,33+/m1/s1.

What are the key properties of (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide?

(5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide has a molecular weight of 884.01 g/mol, XLogP of -1.84, 9 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,11S,14R,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,4'-piperidine]-14-carboxamide is sourced from PubChem (CID 25230931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).