bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid

C207H305FN30O62S4 — CID 162117720

About bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid

bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid (PubChem CID 162117720) has the molecular formula C207H305FN30O62S4 and a molecular weight of 4353.13 g/mol. Its IUPAC name is bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid
• PubChem CID: 162117720
• Molecular Formula: C207H305FN30O62S4
• Molecular Weight: 4353.13 g/mol
• Exact Mass: 4350.05
• IUPAC Name: bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid
• SMILES: CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)C[C@@H](Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)N(C)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C56H85FN8O12S.2C50H77N7O9S.C39H66N8O8S.12CO2/c1-4-64-31-30-62(2)28-29-63(3)38-45(65(33-32-64)39-53(72)73)34-40-16-18-41(19-17-40)35-46(78)12-7-5-6-8-14-50(67)60-48(36-42-20-23-44(57)24-21-42)49(66)37-43(22-25-52(70)71)54(74)58-26-10-9-13-47(55(75)76)61-56(77)59-27-11-15-51(68)69;2*1-4-56-29-28-54(2)26-27-55(3)36-42(57(31-30-56)37-47(61)62)33-39-18-20-40(21-19-39)34-44(67)16-11-6-5-7-12-24-51-48(63)41(32-38-14-9-8-10-15-38)35-43(58)22-23-45(49(64)65)53-50(66)52-25-13-17-46(59)60;1-5-47-25-23-44(2)21-22-45(3)28-31(46(4)24-26-47)27-29-12-14-30(15-13-29)41-39(56)40-20-10-8-6-7-9-11-32(48)16-17-33(36(51)52)42-38(55)43-34(37(53)54)18-19-35(49)50;12*2-1-3/h16-21,23-24,43,45,47-48H,4-15,22,25-39H2,1-3H3,(H,58,74)(H,60,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H2,59,61,77);2*8-10,14-15,18-21,41-42,45H,4-7,11-13,16-17,22-37H2,1-3H3,(H,51,63)(H,59,60)(H,61,62)(H,64,65)(H2,52,53,66);12-15,31,33-34H,5-11,16-28H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H2,40,41,56)(H2,42,43,55);;;;;;;;;;;;/t43-,45?,47+,48+;2*41-,42?,45+;31-,33+,34+;;;;;;;;;;;;/m1111............/s1
• InChIKey: ZGZLPJPBYLVBLM-DGGAUEOJSA-N
• XLogP: 9.96
• TPSA: 1319.68 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 69
• Rotatable Bonds: 115
• Heavy Atoms: 304
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4353.13
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid?

The IUPAC name of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid (CID 162117720) is bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid is CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)C[C@@H](CCC(=O)O)C(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)CC(Cc2ccc(CC(=S)CCCCCCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)N(CC(=O)O)CC1.CCN1CCN(C)CCN(C)C[C@@H](Cc2ccc(NC(=S)NCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)N(C)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid?

The InChIKey is ZGZLPJPBYLVBLM-DGGAUEOJSA-N. The full InChI is InChI=1S/C56H85FN8O12S.2C50H77N7O9S.C39H66N8O8S.12CO2/c1-4-64-31-30-62(2)28-29-63(3)38-45(65(33-32-64)39-53(72)73)34-40-16-18-41(19-17-40)35-46(78)12-7-5-6-8-14-50(67)60-48(36-42-20-23-44(57)24-21-42)49(66)37-43(22-25-52(70)71)54(74)58-26-10-9-13-47(55(75)76)61-56(77)59-27-11-15-51(68)69;2*1-4-56-29-28-54(2)26-27-55(3)36-42(57(31-30-56)37-47(61)62)33-39-18-20-40(21-19-39)34-44(67)16-11-6-5-7-12-24-51-48(63)41(32-38-14-9-8-10-15-38)35-43(58)22-23-45(49(64)65)53-50(66)52-25-13-17-46(59)60;1-5-47-25-23-44(2)21-22-45(3)28-31(46(4)24-26-47)27-29-12-14-30(15-13-29)41-39(56)40-20-10-8-6-7-9-11-32(48)16-17-33(36(51)52)42-38(55)43-34(37(53)54)18-19-35(49)50;12*2-1-3/h16-21,23-24,43,45,47-48H,4-15,22,25-39H2,1-3H3,(H,58,74)(H,60,67)(H,68,69)(H,70,71)(H,72,73)(H,75,76)(H2,59,61,77);2*8-10,14-15,18-21,41-42,45H,4-7,11-13,16-17,22-37H2,1-3H3,(H,51,63)(H,59,60)(H,61,62)(H,64,65)(H2,52,53,66);12-15,31,33-34H,5-11,16-28H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H2,40,41,56)(H2,42,43,55);;;;;;;;;;;;/t43-,45?,47+,48+;2*41-,42?,45+;31-,33+,34+;;;;;;;;;;;;/m1111............/s1.

What are the key properties of bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid?

bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid has a molecular weight of 4353.13 g/mol, XLogP of 9.96, 115 rotatable bonds, 27 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,7R)-7-benzyl-8-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonyl]amino]-2-(3-carboxypropylcarbamoylamino)-5,8-dioxooctanoic acid);dodecakis(carbon dioxide);(4R,7S)-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-7-[[9-[4-[[1-(carboxymethyl)-10-ethyl-4,7-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]-8-sulfanylidenenonanoyl]amino]-8-(4-fluorophenyl)-6-oxooctanoic acid;(2S)-2-[[(1S)-1-carboxy-11-[[4-[[(2R)-10-ethyl-1,4,7-trimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxoundecyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 162117720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).