2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

C79H102N18O20S2 — CID 157292127

About 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid

2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (PubChem CID 157292127) has the molecular formula C79H102N18O20S2 and a molecular weight of 1687.92 g/mol. Its IUPAC name is 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• PubChem CID: 157292127
• Molecular Formula: C79H102N18O20S2
• Molecular Weight: 1687.92 g/mol
• Exact Mass: 1686.70
• IUPAC Name: 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCC(=O)NCCCC[C@@H](NC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CC3)C(=O)Nc3ccc(-c4ccc(/N=N/c5ccc6c(S(=O)O)ccc(N)c6c5O)c(C)c4)cc3C)C2=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C79H102N18O20S2/c1-47-35-50(51-17-21-56(48(2)36-51)92-93-57-22-18-53-64(119(115)116)23-19-54(80)72(53)73(57)109)16-20-55(47)89-76(112)59(87-67(102)42-94-29-30-95(43-71(107)108)32-34-96(33-31-94)45-117-46-98)13-6-8-25-83-65(100)24-28-97-69(104)40-63(78(97)114)118-44-68(103)84-26-9-7-14-60-77(113)91-58(15-10-27-85-79(81)82)75(111)86-41-66(101)88-61(39-70(105)106)62(99)38-52(74(110)90-60)37-49-11-4-3-5-12-49/h3-5,11-12,16-23,35-36,46,52,58-61,63,109H,6-10,13-15,24-34,37-45,80H2,1-2H3,(H,83,100)(H,84,103)(H,86,111)(H,87,102)(H,88,101)(H,89,112)(H,90,110)(H,91,113)(H,105,106)(H,107,108)(H,115,116)(H4,81,82,85)/b93-92+/t52-,58+,59-,60-,61+,63?/m1/s1
• InChIKey: IPPOWSGAELCVPR-CSWFBQTESA-N
• XLogP: 1.93
• TPSA: 568.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.92
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid (CID 157292127) is 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)CSC2CC(=O)N(CCC(=O)NCCCC[C@@H](NC(=O)CN3CCN(COC=O)CCN(CC(=O)O)CC3)C(=O)Nc3ccc(-c4ccc(/N=N/c5ccc6c(S(=O)O)ccc(N)c6c5O)c(C)c4)cc3C)C2=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

The InChIKey is IPPOWSGAELCVPR-CSWFBQTESA-N. The full InChI is InChI=1S/C79H102N18O20S2/c1-47-35-50(51-17-21-56(48(2)36-51)92-93-57-22-18-53-64(119(115)116)23-19-54(80)72(53)73(57)109)16-20-55(47)89-76(112)59(87-67(102)42-94-29-30-95(43-71(107)108)32-34-96(33-31-94)45-117-46-98)13-6-8-25-83-65(100)24-28-97-69(104)40-63(78(97)114)118-44-68(103)84-26-9-7-14-60-77(113)91-58(15-10-27-85-79(81)82)75(111)86-41-66(101)88-61(39-70(105)106)62(99)38-52(74(110)90-60)37-49-11-4-3-5-12-49/h3-5,11-12,16-23,35-36,46,52,58-61,63,109H,6-10,13-15,24-34,37-45,80H2,1-2H3,(H,83,100)(H,84,103)(H,86,111)(H,87,102)(H,88,101)(H,89,112)(H,90,110)(H,91,113)(H,105,106)(H,107,108)(H,115,116)(H4,81,82,85)/b93-92+/t52-,58+,59-,60-,61+,63?/m1/s1.

What are the key properties of 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid?

2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid has a molecular weight of 1687.92 g/mol, XLogP of 1.93, 38 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,11S,14R)-2-[4-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-5-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-14-benzyl-5-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid is sourced from PubChem (CID 157292127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).