2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide

C48H64N16O10 — CID 11766543

About 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 11766543) has the molecular formula C48H64N16O10 and a molecular weight of 1025.14 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide
• PubChem CID: 11766543
• Molecular Formula: C48H64N16O10
• Molecular Weight: 1025.14 g/mol
• Exact Mass: 1024.50
• IUPAC Name: 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide
• SMILES: CN(CCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C3=O
• InChI: InChI=1S/C48H64N16O10/c1-61(13-3-11-53-43(69)35(19-29-23-51-27-57-29)59-39(67)25-55-37(65)21-49)15-5-17-63-45(71)31-7-9-33-42-34(10-8-32(41(31)42)46(63)72)48(74)64(47(33)73)18-6-16-62(2)14-4-12-54-44(70)36(20-30-24-52-28-58-30)60-40(68)26-56-38(66)22-50/h7-10,23-24,27-28,35-36H,3-6,11-22,25-26,49-50H2,1-2H3,(H,51,57)(H,52,58)(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,59,67)(H,60,68)
• InChIKey: KXPUDADXGCKHPD-UHFFFAOYSA-N
• XLogP: -3.26
• TPSA: 365.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.14
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide?

The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide (CID 11766543) is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide is CN(CCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCNC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)CN)C3=O.

What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide?

The InChIKey is KXPUDADXGCKHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N16O10/c1-61(13-3-11-53-43(69)35(19-29-23-51-27-57-29)59-39(67)25-55-37(65)21-49)15-5-17-63-45(71)31-7-9-33-42-34(10-8-32(41(31)42)46(63)72)48(74)64(47(33)73)18-6-16-62(2)14-4-12-54-44(70)36(20-30-24-52-28-58-30)60-40(68)26-56-38(66)22-50/h7-10,23-24,27-28,35-36H,3-6,11-22,25-26,49-50H2,1-2H3,(H,51,57)(H,52,58)(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,59,67)(H,60,68).

What are the key properties of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide?

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 1025.14 g/mol, XLogP of -3.26, 30 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[3-[3-[13-[3-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propyl-methylamino]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 11766543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).