2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

C102H137InN26O24 — CID 56648502

About 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (PubChem CID 56648502) has the molecular formula C102H137InN26O24 and a molecular weight of 2226.19 g/mol. Its IUPAC name is 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• PubChem CID: 56648502
• Molecular Formula: C102H137InN26O24
• Molecular Weight: 2226.19 g/mol
• Exact Mass: 2224.93
• IUPAC Name: 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCC(=O)NCCC[C@@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.[In+3]
• InChI: InChI=1S/C102H140N26O24.In/c1-123-80(97(149)119-73(18-10-38-110-101(103)104)95(147)121-75(52-65-23-29-67-14-5-7-16-69(67)48-65)92(144)114-57-86(135)117-78(99(123)151)50-63-25-31-71(129)32-26-63)20-12-36-107-84(133)55-112-83(132)54-77(116-82(131)22-4-3-9-35-109-88(137)59-125-40-42-126(60-89(138)139)44-46-128(62-91(142)143)47-45-127(43-41-125)61-90(140)141)94(146)113-56-85(134)108-37-13-21-81-98(150)120-74(19-11-39-111-102(105)106)96(148)122-76(53-66-24-30-68-15-6-8-17-70(68)49-66)93(145)115-58-87(136)118-79(100(152)124(81)2)51-64-27-33-72(130)34-28-64;/h5-8,14-17,23-34,48-49,73-81,129-130H,3-4,9-13,18-22,35-47,50-62H2,1-2H3,(H,107,133)(H,108,134)(H,109,137)(H,112,132)(H,113,146)(H,114,144)(H,115,145)(H,116,131)(H,117,135)(H,118,136)(H,119,149)(H,120,150)(H,121,147)(H,122,148)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111);/q;+3/p-3/t73-,74-,75-,76-,77-,78+,79+,80+,81+;/m0./s1
• InChIKey: WVSHASVMAMNHIV-WYSXQTCFSA-K
• XLogP: -9.31
• TPSA: 745.63 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.19
LogP ≤ 5	-9.31
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The IUPAC name of 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (CID 56648502) is 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

What is the SMILES notation for 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The canonical SMILES for 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CNC(=O)C[C@H](NC(=O)CCCCCNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NCC(=O)NCCC[C@@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.[In+3].

What is the InChIKey of 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The InChIKey is WVSHASVMAMNHIV-WYSXQTCFSA-K. The full InChI is InChI=1S/C102H140N26O24.In/c1-123-80(97(149)119-73(18-10-38-110-101(103)104)95(147)121-75(52-65-23-29-67-14-5-7-16-69(67)48-65)92(144)114-57-86(135)117-78(99(123)151)50-63-25-31-71(129)32-26-63)20-12-36-107-84(133)55-112-83(132)54-77(116-82(131)22-4-3-9-35-109-88(137)59-125-40-42-126(60-89(138)139)44-46-128(62-91(142)143)47-45-127(43-41-125)61-90(140)141)94(146)113-56-85(134)108-37-13-21-81-98(150)120-74(19-11-39-111-102(105)106)96(148)122-76(53-66-24-30-68-15-6-8-17-70(68)49-66)93(145)115-58-87(136)118-79(100(152)124(81)2)51-64-27-33-72(130)34-28-64;/h5-8,14-17,23-34,48-49,73-81,129-130H,3-4,9-13,18-22,35-47,50-62H2,1-2H3,(H,107,133)(H,108,134)(H,109,137)(H,112,132)(H,113,146)(H,114,144)(H,115,145)(H,116,131)(H,117,135)(H,118,136)(H,119,149)(H,120,150)(H,121,147)(H,122,148)(H,138,139)(H,140,141)(H,142,143)(H4,103,104,110)(H4,105,106,111);/q;+3/p-3/t73-,74-,75-,76-,77-,78+,79+,80+,81+;/m0./s1.

What are the key properties of 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) has a molecular weight of 2226.19 g/mol, XLogP of -9.31, 46 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[6-[[(2S)-1,4-bis[[2-[3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is sourced from PubChem (CID 56648502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).