[4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate

C117H190N33O32P3+2 — CID 163632148

About [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate

[4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate (PubChem CID 163632148) has the molecular formula C117H190N33O32P3+2 and a molecular weight of 2663.93 g/mol. Its IUPAC name is [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate.

Molecular Properties

• Compound Name: [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate
• PubChem CID: 163632148
• Molecular Formula: C117H190N33O32P3+2
• Molecular Weight: 2663.93 g/mol
• Exact Mass: 2662.35
• IUPAC Name: [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)CCCCCNC(=O)CCP(=O)([O-])CN2CCN(C[P+](=O)CCC(=O)NCCCCCC(=O)NCCCCC3NC(O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC3=O)CCN(CP(=O)(O)CCC(=O)NCCCCCC(=O)NCCCCC3NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(O)CNC1=O
• InChI: InChI=1S/C117H188N33O32P3/c118-115(119)130-52-25-37-79-103(166)133-70-97(157)136-88(67-100(160)161)112(175)145-85(64-76-28-7-1-8-29-76)109(172)142-82(106(169)139-79)34-16-22-49-124-91(151)40-13-4-19-46-127-94(154)43-61-183(178)73-148-55-57-149(74-184(179,180)62-44-95(155)128-47-20-5-14-41-92(152)125-50-23-17-35-83-107(170)140-80(38-26-53-131-116(120)121)104(167)134-71-98(158)137-89(68-101(162)163)113(176)146-86(110(173)143-83)65-77-30-9-2-10-31-77)59-60-150(58-56-148)75-185(181,182)63-45-96(156)129-48-21-6-15-42-93(153)126-51-24-18-36-84-108(171)141-81(39-27-54-132-117(122)123)105(168)135-72-99(159)138-90(69-102(164)165)114(177)147-87(111(174)144-84)66-78-32-11-3-12-33-78/h1-3,7-12,28-33,79-90,98,109,137,142,158,172H,4-6,13-27,34-75H2,(H35-,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,138,139,140,141,143,144,145,146,147,151,152,153,154,155,156,157,159,160,161,162,163,164,165,166,167,168,169,170,171,173,174,175,176,177,179,180,181,182)/p+2
• InChIKey: QPSZSYJNSKMOHW-UHFFFAOYSA-P
• XLogP: -10.33
• TPSA: 1022.72 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 34
• Rotatable Bonds: 72
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2663.93
LogP ≤ 5	-10.33
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	34

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate?

The IUPAC name of [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate (CID 163632148) is [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate.

What is the SMILES notation for [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate?

The canonical SMILES for [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate is [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)CCCCCNC(=O)CCP(=O)([O-])CN2CCN(C[P+](=O)CCC(=O)NCCCCCC(=O)NCCCCC3NC(O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC3=O)CCN(CP(=O)(O)CCC(=O)NCCCCCC(=O)NCCCCC3NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(O)CNC1=O.

What is the InChIKey of [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate?

The InChIKey is QPSZSYJNSKMOHW-UHFFFAOYSA-P. The full InChI is InChI=1S/C117H188N33O32P3/c118-115(119)130-52-25-37-79-103(166)133-70-97(157)136-88(67-100(160)161)112(175)145-85(64-76-28-7-1-8-29-76)109(172)142-82(106(169)139-79)34-16-22-49-124-91(151)40-13-4-19-46-127-94(154)43-61-183(178)73-148-55-57-149(74-184(179,180)62-44-95(155)128-47-20-5-14-41-92(152)125-50-23-17-35-83-107(170)140-80(38-26-53-131-116(120)121)104(167)134-71-98(158)137-89(68-101(162)163)113(176)146-86(110(173)143-83)65-77-30-9-2-10-31-77)59-60-150(58-56-148)75-185(181,182)63-45-96(156)129-48-21-6-15-42-93(153)126-51-24-18-36-84-108(171)141-81(39-27-54-132-117(122)123)105(168)135-72-99(159)138-90(69-102(164)165)114(177)147-87(111(174)144-84)66-78-32-11-3-12-33-78/h1-3,7-12,28-33,79-90,98,109,137,142,158,172H,4-6,13-27,34-75H2,(H35-,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,138,139,140,141,143,144,145,146,147,151,152,153,154,155,156,157,159,160,161,162,163,164,165,166,167,168,169,170,171,173,174,175,176,177,179,180,181,182)/p+2.

What are the key properties of [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate?

[4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate has a molecular weight of 2663.93 g/mol, XLogP of -10.33, 72 rotatable bonds, 36 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-oxophosphaniumyl]methyl]-7-[[[3-[[6-[4-[5-[3-[[amino(azaniumylidene)methyl]amino]propyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[[6-[4-[14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-9-hydroxy-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-oxohexyl]amino]-3-oxopropyl]phosphinate is sourced from PubChem (CID 163632148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).