2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid

C78H106N13O29PS2 — CID 160968776

About 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 160968776) has the molecular formula C78H106N13O29PS2 and a molecular weight of 1784.88 g/mol. Its IUPAC name is 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
• PubChem CID: 160968776
• Molecular Formula: C78H106N13O29PS2
• Molecular Weight: 1784.88 g/mol
• Exact Mass: 1783.64
• IUPAC Name: 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
• SMILES: Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCNC(=O)CCN3C(=O)CC(SCC(=O)NCCCCCC(=O)C[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O
• InChI: InChI=1S/C78H106N13O29PS2/c1-47-37-49(50-13-19-57(48(2)38-50)85-86-58-20-16-54-62(123(117,118)119)21-17-55(79)72(54)73(58)106)12-18-56(47)84-74(107)59(82-65(95)41-87-28-30-88(42-69(100)101)32-34-90(44-71(104)105)35-33-89(31-29-87)43-70(102)103)10-5-7-26-80-63(93)24-27-91-67(97)40-61(75(91)108)122-46-66(96)81-25-6-3-4-9-53(92)39-51(76(109)110)14-22-64(94)83-60(78(113)114)11-8-36-120-121(115,116)45-52(77(111)112)15-23-68(98)99/h12-13,16-21,37-38,51-52,59-61,106H,3-11,14-15,22-36,39-46,79H2,1-2H3,(H,80,93)(H,81,96)(H,82,95)(H,83,94)(H,84,107)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118,119)/b86-85+/t51-,52?,59-,60+,61?/m1/s1
• InChIKey: SJUWUOIJMHBDDR-UHMGXSBUSA-N
• XLogP: 3.74
• TPSA: 645.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.88
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 160968776) is 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid is Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCNC(=O)CCN3C(=O)CC(SCC(=O)NCCCCCC(=O)C[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)ccc(N)c2c1O.

What is the InChIKey of 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?

The InChIKey is SJUWUOIJMHBDDR-UHMGXSBUSA-N. The full InChI is InChI=1S/C78H106N13O29PS2/c1-47-37-49(50-13-19-57(48(2)38-50)85-86-58-20-16-54-62(123(117,118)119)21-17-55(79)72(54)73(58)106)12-18-56(47)84-74(107)59(82-65(95)41-87-28-30-88(42-69(100)101)32-34-90(44-71(104)105)35-33-89(31-29-87)43-70(102)103)10-5-7-26-80-63(93)24-27-91-67(97)40-61(75(91)108)122-46-66(96)81-25-6-3-4-9-53(92)39-51(76(109)110)14-22-64(94)83-60(78(113)114)11-8-36-120-121(115,116)45-52(77(111)112)15-23-68(98)99/h12-13,16-21,37-38,51-52,59-61,106H,3-11,14-15,22-36,39-46,79H2,1-2H3,(H,80,93)(H,81,96)(H,82,95)(H,83,94)(H,84,107)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118,119)/b86-85+/t51-,52?,59-,60+,61?/m1/s1.

What are the key properties of 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid?

2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 1784.88 g/mol, XLogP of 3.74, 51 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 160968776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).