2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C85H113N19O19S — CID 157054317

About 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157054317) has the molecular formula C85H113N19O19S and a molecular weight of 1737.02 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157054317
• Molecular Formula: C85H113N19O19S
• Molecular Weight: 1737.02 g/mol
• Exact Mass: 1735.82
• IUPAC Name: 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSC2CC(=O)N(CCC(=O)NCCCC[C@@H](NC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)Nc3ccc(-c4ccc(/N=N/c5ccc6cccc(N)c6c5O)c(C)c4)cc3C)C2=O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(C)=O)NC(=O)CNC1=O
• InChI: InChI=1S/C85H113N19O19S/c1-53-41-58(59-22-24-63(54(2)42-59)98-99-64-25-20-57-15-11-16-61(86)78(57)79(64)117)21-23-62(53)95-82(120)66(93-74(111)48-100-32-33-101(49-76(113)114)34-35-102(50-77(115)116)37-39-103(38-36-100)51-123-52-105)17-7-9-28-89-71(108)26-31-104-75(112)46-70(84(104)122)124-40-27-72(109)90-29-10-8-18-67-83(121)97-65(19-12-30-91-85(87)88)81(119)92-47-73(110)94-68(43-55(3)106)69(107)45-60(80(118)96-67)44-56-13-5-4-6-14-56/h4-6,11,13-16,20-25,41-42,52,60,65-68,70,117H,7-10,12,17-19,26-40,43-51,86H2,1-3H3,(H,89,108)(H,90,109)(H,92,119)(H,93,111)(H,94,110)(H,95,120)(H,96,118)(H,97,121)(H,113,114)(H,115,116)(H4,87,88,91)/b99-98+/t60-,65-,66+,67-,68-,70?/m0/s1
• InChIKey: DYXOMQNNQVTHCB-KKZIEJAFSA-N
• XLogP: 2.63
• TPSA: 551.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.02
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157054317) is 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSC2CC(=O)N(CCC(=O)NCCCC[C@@H](NC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)Nc3ccc(-c4ccc(/N=N/c5ccc6cccc(N)c6c5O)c(C)c4)cc3C)C2=O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(C)=O)NC(=O)CNC1=O.

What is the InChIKey of 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DYXOMQNNQVTHCB-KKZIEJAFSA-N. The full InChI is InChI=1S/C85H113N19O19S/c1-53-41-58(59-22-24-63(54(2)42-59)98-99-64-25-20-57-15-11-16-61(86)78(57)79(64)117)21-23-62(53)95-82(120)66(93-74(111)48-100-32-33-101(49-76(113)114)34-35-102(50-77(115)116)37-39-103(38-36-100)51-123-52-105)17-7-9-28-89-71(108)26-31-104-75(112)46-70(84(104)122)124-40-27-72(109)90-29-10-8-18-67-83(121)97-65(19-12-30-91-85(87)88)81(119)92-47-73(110)94-68(43-55(3)106)69(107)45-60(80(118)96-67)44-56-13-5-4-6-14-56/h4-6,11,13-16,20-25,41-42,52,60,65-68,70,117H,7-10,12,17-19,26-40,43-51,86H2,1-3H3,(H,89,108)(H,90,109)(H,92,119)(H,93,111)(H,94,110)(H,95,120)(H,96,118)(H,97,121)(H,113,114)(H,115,116)(H4,87,88,91)/b99-98+/t60-,65-,66+,67-,68-,70?/m0/s1.

What are the key properties of 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1737.02 g/mol, XLogP of 2.63, 40 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-[4-[4-[(8-amino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-[3-[3-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-10-(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157054317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).