2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

C36H50N10O8 — CID 66553332

About 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (PubChem CID 66553332) has the molecular formula C36H50N10O8 and a molecular weight of 750.86 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
• PubChem CID: 66553332
• Molecular Formula: C36H50N10O8
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.38
• IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C36H50N10O8/c1-19(2)29-35(54)41-20(3)30(49)42-24(10-7-15-40-36(38)39)31(50)43-26(17-22-11-13-23(47)14-12-22)32(51)44-25(16-21-8-5-4-6-9-21)33(52)45-27(18-28(37)48)34(53)46-29/h4-6,8-9,11-14,19-20,24-27,29,47H,7,10,15-18H2,1-3H3,(H2,37,48)(H,41,54)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H4,38,39,40)/t20-,24-,25-,26-,27-,29-/m0/s1
• InChIKey: ZQALMYDSWQVBEM-CWPIJUQSSA-N
• XLogP: -2.30
• TPSA: 302.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?

The IUPAC name of 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (CID 66553332) is 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?

The InChIKey is ZQALMYDSWQVBEM-CWPIJUQSSA-N. The full InChI is InChI=1S/C36H50N10O8/c1-19(2)29-35(54)41-20(3)30(49)42-24(10-7-15-40-36(38)39)31(50)43-26(17-22-11-13-23(47)14-12-22)32(51)44-25(16-21-8-5-4-6-9-21)33(52)45-27(18-28(37)48)34(53)46-29/h4-6,8-9,11-14,19-20,24-27,29,47H,7,10,15-18H2,1-3H3,(H2,37,48)(H,41,54)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H4,38,39,40)/t20-,24-,25-,26-,27-,29-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?

2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide has a molecular weight of 750.86 g/mol, XLogP of -2.30, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is sourced from PubChem (CID 66553332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).