2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid

C25H40N10O10 — CID 73108426

About 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid

2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid (PubChem CID 73108426) has the molecular formula C25H40N10O10 and a molecular weight of 640.65 g/mol. Its IUPAC name is 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
• PubChem CID: 73108426
• Molecular Formula: C25H40N10O10
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
• SMILES: CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC1=O
• InChI: InChI=1S/C25H40N10O10/c1-12-20(41)29-9-17(37)32-13(4-2-6-28-25(26)27)21(42)30-10-18(38)33-14(8-19(39)40)22(43)34-15(11-36)24(45)35-7-3-5-16(35)23(44)31-12/h12-16,36H,2-11H2,1H3,(H,29,41)(H,30,42)(H,31,44)(H,32,37)(H,33,38)(H,34,43)(H,39,40)(H4,26,27,28)
• InChIKey: FWFZEPRYKXWBLR-UHFFFAOYSA-N
• XLogP: -6.30
• TPSA: 316.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid?

The IUPAC name of 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid (CID 73108426) is 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid.

What is the SMILES notation for 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid?

The canonical SMILES for 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid is CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC1=O.

What is the InChIKey of 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid?

The InChIKey is FWFZEPRYKXWBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N10O10/c1-12-20(41)29-9-17(37)32-13(4-2-6-28-25(26)27)21(42)30-10-18(38)33-14(8-19(39)40)22(43)34-15(11-36)24(45)35-7-3-5-16(35)23(44)31-12/h12-16,36H,2-11H2,1H3,(H,29,41)(H,30,42)(H,31,44)(H,32,37)(H,33,38)(H,34,43)(H,39,40)(H4,26,27,28).

What are the key properties of 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid?

2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid has a molecular weight of 640.65 g/mol, XLogP of -6.30, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid is sourced from PubChem (CID 73108426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).