2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C101H163N23O34 — CID 160565805

About 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 160565805) has the molecular formula C101H163N23O34 and a molecular weight of 2243.54 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 160565805
• Molecular Formula: C101H163N23O34
• Molecular Weight: 2243.54 g/mol
• Exact Mass: 2242.17
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C#Cc1cc(CCCCCC(=O)C(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(CCCCNC(=O)C(CCC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1
• InChI: InChI=1S/C101H163N23O34/c1-6-75-52-76(12-8-7-9-14-82(127)80(108-85(130)58-106-100(157)74(5)124-50-42-119(69-96(151)152)34-26-112(62-89(137)138)27-35-120(43-51-124)70-97(153)154)56-103-84(129)57-105-99(156)73(4)123-48-40-117(67-94(147)148)32-24-111(61-88(135)136)25-33-118(41-49-123)68-95(149)150)54-77(53-75)13-10-11-19-102-101(158)79(107-83(128)18-17-81(126)71(2)121-44-36-113(63-90(139)140)28-20-109(59-86(131)132)21-29-114(37-45-121)64-91(141)142)16-15-78(125)55-104-98(155)72(3)122-46-38-115(65-92(143)144)30-22-110(60-87(133)134)23-31-116(39-47-122)66-93(145)146/h1,52-54,71-74,79-80H,7-51,55-70H2,2-5H3,(H,102,158)(H,103,129)(H,104,155)(H,105,156)(H,106,157)(H,107,128)(H,108,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)
• InChIKey: UJJWUTUWARABFG-UHFFFAOYSA-N
• XLogP: -8.63
• TPSA: 754.35 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.54
LogP ≤ 5	-8.63
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 160565805) is 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C#Cc1cc(CCCCCC(=O)C(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc(CCCCNC(=O)C(CCC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)CCC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is UJJWUTUWARABFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H163N23O34/c1-6-75-52-76(12-8-7-9-14-82(127)80(108-85(130)58-106-100(157)74(5)124-50-42-119(69-96(151)152)34-26-112(62-89(137)138)27-35-120(43-51-124)70-97(153)154)56-103-84(129)57-105-99(156)73(4)123-48-40-117(67-94(147)148)32-24-111(61-88(135)136)25-33-118(41-49-123)68-95(149)150)54-77(53-75)13-10-11-19-102-101(158)79(107-83(128)18-17-81(126)71(2)121-44-36-113(63-90(139)140)28-20-109(59-86(131)132)21-29-114(37-45-121)64-91(141)142)16-15-78(125)55-104-98(155)72(3)122-46-38-115(65-92(143)144)30-22-110(60-87(133)134)23-31-116(39-47-122)66-93(145)146/h1,52-54,71-74,79-80H,7-51,55-70H2,2-5H3,(H,102,158)(H,103,129)(H,104,155)(H,105,156)(H,106,157)(H,107,128)(H,108,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2243.54 g/mol, XLogP of -8.63, 61 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[6-[[1-[4-[3-ethynyl-5-[6-oxo-7,8-bis[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]octyl]phenyl]butylamino]-1,5-dioxo-6-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]hexan-2-yl]amino]-3,6-dioxohexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 160565805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).