2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid

C37H55FN10O13 — CID 10010854

About 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid

2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid (PubChem CID 10010854) has the molecular formula C37H55FN10O13 and a molecular weight of 866.90 g/mol. Its IUPAC name is 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid
• PubChem CID: 10010854
• Molecular Formula: C37H55FN10O13
• Molecular Weight: 866.90 g/mol
• Exact Mass: 866.39
• IUPAC Name: 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid
• SMILES: CC(F)C(=O)NCCCCC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C2OC(CNC1=O)C(O)C(O)C2O
• InChI: InChI=1S/C37H55FN10O13/c1-18(38)31(55)41-12-6-5-10-20-32(56)43-16-24-27(52)28(53)29(54)30(61-24)36(60)47-21(11-7-13-42-37(39)40)33(57)44-17-25(49)45-23(15-26(50)51)35(59)48-22(34(58)46-20)14-19-8-3-2-4-9-19/h2-4,8-9,18,20-24,27-30,52-54H,5-7,10-17H2,1H3,(H,41,55)(H,43,56)(H,44,57)(H,45,49)(H,46,58)(H,47,60)(H,48,59)(H,50,51)(H4,39,40,42)/t18?,20?,21-,22+,23-,24?,27?,28?,29?,30?/m0/s1
• InChIKey: VRLNOOJATLTIDJ-RMQJLFNQSA-N
• XLogP: -5.56
• TPSA: 375.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.90
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid?

The IUPAC name of 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid (CID 10010854) is 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid.

What is the SMILES notation for 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid?

The canonical SMILES for 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid is CC(F)C(=O)NCCCCC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C2OC(CNC1=O)C(O)C(O)C2O.

What is the InChIKey of 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid?

The InChIKey is VRLNOOJATLTIDJ-RMQJLFNQSA-N. The full InChI is InChI=1S/C37H55FN10O13/c1-18(38)31(55)41-12-6-5-10-20-32(56)43-16-24-27(52)28(53)29(54)30(61-24)36(60)47-21(11-7-13-42-37(39)40)33(57)44-17-25(49)45-23(15-26(50)51)35(59)48-22(34(58)46-20)14-19-8-3-2-4-9-19/h2-4,8-9,18,20-24,27-30,52-54H,5-7,10-17H2,1H3,(H,41,55)(H,43,56)(H,44,57)(H,45,49)(H,46,58)(H,47,60)(H,48,59)(H,50,51)(H4,39,40,42)/t18?,20?,21-,22+,23-,24?,27?,28?,29?,30?/m0/s1.

What are the key properties of 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid?

2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid has a molecular weight of 866.90 g/mol, XLogP of -5.56, 14 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,13R)-13-benzyl-4-[3-(diaminomethylideneamino)propyl]-16-[4-(2-fluoropropanoylamino)butyl]-21,22,23-trihydroxy-2,5,8,11,14,17-hexaoxo-24-oxa-3,6,9,12,15,18-hexazabicyclo[18.3.1]tetracosan-10-yl]acetic acid is sourced from PubChem (CID 10010854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).