2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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

C38H60N12O11 — CID 143644799

About 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 143644799) has the molecular formula C38H60N12O11 and a molecular weight of 860.97 g/mol. Its IUPAC name is 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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: 143644799
• Molecular Formula: C38H60N12O11
• Molecular Weight: 860.97 g/mol
• Exact Mass: 860.45
• IUPAC Name: 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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: NCCOCCOCCOCCOCCC(=O)NCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)c2cn1nn2
• InChI: InChI=1S/C38H60N12O11/c39-11-15-59-17-19-61-21-20-60-18-16-58-14-10-32(51)42-12-5-9-31-37(57)46-27(8-4-13-43-38(40)41)35(55)44-24-33(52)45-29(23-34(53)54)36(56)47-28(30-25-50(31)49-48-30)22-26-6-2-1-3-7-26/h1-3,6-7,25,27-29,31H,4-5,8-24,39H2,(H,42,51)(H,44,55)(H,45,52)(H,46,57)(H,47,56)(H,53,54)(H4,40,41,43)/t27-,28?,29?,31-/m0/s1
• InChIKey: QONFFTABGCZDFT-RSNGWFSUSA-N
• XLogP: -2.84
• TPSA: 340.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.97
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 143644799) is 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 NCCOCCOCCOCCOCCC(=O)NCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)c2cn1nn2.

What is the InChIKey of 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 QONFFTABGCZDFT-RSNGWFSUSA-N. The full InChI is InChI=1S/C38H60N12O11/c39-11-15-59-17-19-61-21-20-60-18-16-58-14-10-32(51)42-12-5-9-31-37(57)46-27(8-4-13-43-38(40)41)35(55)44-24-33(52)45-29(23-34(53)54)36(56)47-28(30-25-50(31)49-48-30)22-26-6-2-1-3-7-26/h1-3,6-7,25,27-29,31H,4-5,8-24,39H2,(H,42,51)(H,44,55)(H,45,52)(H,46,57)(H,47,56)(H,53,54)(H4,40,41,43)/t27-,28?,29?,31-/m0/s1.

What are the key properties of 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 860.97 g/mol, XLogP of -2.84, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-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 143644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).