2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid

C29H42N10O6 — CID 59798667

About 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid

2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid (PubChem CID 59798667) has the molecular formula C29H42N10O6 and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
• PubChem CID: 59798667
• Molecular Formula: C29H42N10O6
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.33
• IUPAC Name: 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
• SMILES: C/C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCCN)n2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C29H42N10O6/c1-18(31)32-13-7-10-20-27(43)33-16-25(40)34-22(15-26(41)42)28(44)36-21(14-19-8-3-2-4-9-19)23-17-39(38-37-23)24(29(45)35-20)11-5-6-12-30/h2-4,8-9,17,20-22,24H,5-7,10-16,30H2,1H3,(H2,31,32)(H,33,43)(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t20-,21-,22-,24-/m0/s1
• InChIKey: VEWLHCLPCYLFEG-CDNNERCOSA-N
• XLogP: -0.92
• TPSA: 248.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
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-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid (CID 59798667) is 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid is C/C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCCN)n2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

The InChIKey is VEWLHCLPCYLFEG-CDNNERCOSA-N. The full InChI is InChI=1S/C29H42N10O6/c1-18(31)32-13-7-10-20-27(43)33-16-25(40)34-22(15-26(41)42)28(44)36-21(14-19-8-3-2-4-9-19)23-17-39(38-37-23)24(29(45)35-20)11-5-6-12-30/h2-4,8-9,17,20-22,24H,5-7,10-16,30H2,1H3,(H2,31,32)(H,33,43)(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t20-,21-,22-,24-/m0/s1.

What are the key properties of 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid?

2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid has a molecular weight of 626.72 g/mol, XLogP of -0.92, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid is sourced from PubChem (CID 59798667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).