2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C52H68N14O13 — CID 129274126

About 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 129274126) has the molecular formula C52H68N14O13 and a molecular weight of 1097.20 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 129274126
• Molecular Formula: C52H68N14O13
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.51
• IUPAC Name: 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)(COCCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)OCCNC(=O)OCc1ccc(-c2nnc(-c3ccccc3)nn2)cc1
• InChI: InChI=1S/C52H68N14O13/c1-52(2,79-26-24-57-51(76)78-30-33-13-17-35(18-14-33)45-65-63-44(64-66-45)34-9-4-3-5-10-34)31-77-25-21-41(68)55-22-7-6-11-38-47(73)60-37(12-8-23-56-50(53)54)46(72)58-29-42(69)59-40(28-43(70)71)49(75)62-39(48(74)61-38)27-32-15-19-36(67)20-16-32/h3-5,9-10,13-20,37-40,67H,6-8,11-12,21-31H2,1-2H3,(H,55,68)(H,57,76)(H,58,72)(H,59,69)(H,60,73)(H,61,74)(H,62,75)(H,70,71)(H4,53,54,56)/t37-,38?,39+,40-/m0/s1
• InChIKey: MLYHZZCYZAPDGU-AYOZAMKVSA-N
• XLogP: -0.14
• TPSA: 404.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.20
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 129274126) is 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)(COCCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)OCCNC(=O)OCc1ccc(-c2nnc(-c3ccccc3)nn2)cc1.

What is the InChIKey of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is MLYHZZCYZAPDGU-AYOZAMKVSA-N. The full InChI is InChI=1S/C52H68N14O13/c1-52(2,79-26-24-57-51(76)78-30-33-13-17-35(18-14-33)45-65-63-44(64-66-45)34-9-4-3-5-10-34)31-77-25-21-41(68)55-22-7-6-11-38-47(73)60-37(12-8-23-56-50(53)54)46(72)58-29-42(69)59-40(28-43(70)71)49(75)62-39(48(74)61-38)27-32-15-19-36(67)20-16-32/h3-5,9-10,13-20,37-40,67H,6-8,11-12,21-31H2,1-2H3,(H,55,68)(H,57,76)(H,58,72)(H,59,69)(H,60,73)(H,61,74)(H,62,75)(H,70,71)(H4,53,54,56)/t37-,38?,39+,40-/m0/s1.

What are the key properties of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1097.20 g/mol, XLogP of -0.14, 26 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 129274126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).