2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C48H72N16O14 — CID 59248153

About 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 59248153) has the molecular formula C48H72N16O14 and a molecular weight of 1097.20 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 59248153
• Molecular Formula: C48H72N16O14
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.54
• IUPAC Name: 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC1CC(=O)N(CCC(=O)N[C@@H](CCCCNC(=O)CN=[N+]=[N-])C(=O)NCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C1=O
• InChI: InChI=1S/C48H72N16O14/c1-29-24-40(69)64(47(29)77)21-15-37(66)58-31(12-5-8-18-53-38(67)28-57-63-51)42(72)54-20-23-78-22-16-36(65)52-17-7-6-13-33-44(74)60-32(14-9-19-55-48(49)50)43(73)56-27-39(68)59-35(26-41(70)71)46(76)62-34(45(75)61-33)25-30-10-3-2-4-11-30/h2-4,10-11,29,31-35H,5-9,12-28H2,1H3,(H,52,65)(H,53,67)(H,54,72)(H,56,73)(H,58,66)(H,59,68)(H,60,74)(H,61,75)(H,62,76)(H,70,71)(H4,49,50,55)/t29?,31-,32-,33-,34+,35-/m0/s1
• InChIKey: LELQDAUHWZJQSE-PZVKUPCHSA-N
• XLogP: -3.50
• TPSA: 458.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.20
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 59248153) is 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-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,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC1CC(=O)N(CCC(=O)N[C@@H](CCCCNC(=O)CN=[N+]=[N-])C(=O)NCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is LELQDAUHWZJQSE-PZVKUPCHSA-N. The full InChI is InChI=1S/C48H72N16O14/c1-29-24-40(69)64(47(29)77)21-15-37(66)58-31(12-5-8-18-53-38(67)28-57-63-51)42(72)54-20-23-78-22-16-36(65)52-17-7-6-13-33-44(74)60-32(14-9-19-55-48(49)50)43(73)56-27-39(68)59-35(26-41(70)71)46(76)62-34(45(75)61-33)25-30-10-3-2-4-11-30/h2-4,10-11,29,31-35H,5-9,12-28H2,1H3,(H,52,65)(H,53,67)(H,54,72)(H,56,73)(H,58,66)(H,59,68)(H,60,74)(H,61,75)(H,62,76)(H,70,71)(H4,49,50,55)/t29?,31-,32-,33-,34+,35-/m0/s1.

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

2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-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 -3.50, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 59248153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).