2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C108H185N31O42 — CID 157303225

About 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157303225) has the molecular formula C108H185N31O42 and a molecular weight of 2589.84 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157303225
• Molecular Formula: C108H185N31O42
• Molecular Weight: 2589.84 g/mol
• Exact Mass: 2588.33
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C(=O)CCC(=O)NCC(CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCN(CCNC(=O)C(CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C108H185N31O42/c1-75(134-42-32-124(65-93(156)157)22-12-119(60-88(146)147)13-23-125(33-43-134)66-94(158)159)82(140)6-7-83(141)111-52-80(53-112-84(142)56-115-103(176)76(2)135-44-34-126(67-95(160)161)24-14-120(61-89(148)149)15-25-127(35-45-135)68-96(162)163)107(180)109-8-10-139(87(145)59-118-106(179)79(5)138-50-40-132(73-101(172)173)30-20-123(64-92(154)155)21-31-133(41-51-138)74-102(174)175)11-9-110-108(181)81(54-113-85(143)57-116-104(177)77(3)136-46-36-128(69-97(164)165)26-16-121(62-90(150)151)17-27-129(37-47-136)70-98(166)167)55-114-86(144)58-117-105(178)78(4)137-48-38-130(71-99(168)169)28-18-122(63-91(152)153)19-29-131(39-49-137)72-100(170)171/h75-81H,6-74H2,1-5H3,(H,109,180)(H,110,181)(H,111,141)(H,112,142)(H,113,143)(H,114,144)(H,115,176)(H,116,177)(H,117,178)(H,118,179)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)
• InChIKey: MWUSOFHNMZNGEH-UHFFFAOYSA-N
• XLogP: -17.12
• TPSA: 952.68 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 47
• Rotatable Bonds: 67
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2589.84
LogP ≤ 5	-17.12
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157303225) is 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C(=O)CCC(=O)NCC(CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCN(CCNC(=O)C(CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CNC(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)CNC(=O)C(C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MWUSOFHNMZNGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H185N31O42/c1-75(134-42-32-124(65-93(156)157)22-12-119(60-88(146)147)13-23-125(33-43-134)66-94(158)159)82(140)6-7-83(141)111-52-80(53-112-84(142)56-115-103(176)76(2)135-44-34-126(67-95(160)161)24-14-120(61-89(148)149)15-25-127(35-45-135)68-96(162)163)107(180)109-8-10-139(87(145)59-118-106(179)79(5)138-50-40-132(73-101(172)173)30-20-123(64-92(154)155)21-31-133(41-51-138)74-102(174)175)11-9-110-108(181)81(54-113-85(143)57-116-104(177)77(3)136-46-36-128(69-97(164)165)26-16-121(62-90(150)151)17-27-129(37-47-136)70-98(166)167)55-114-86(144)58-117-105(178)78(4)137-48-38-130(71-99(168)169)28-18-122(63-91(152)153)19-29-131(39-49-137)72-100(170)171/h75-81H,6-74H2,1-5H3,(H,109,180)(H,110,181)(H,111,141)(H,112,142)(H,113,143)(H,114,144)(H,115,176)(H,116,177)(H,117,178)(H,118,179)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2589.84 g/mol, XLogP of -17.12, 67 rotatable bonds, 25 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[3,6-dioxo-6-[[3-oxo-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]-[2-[[3-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2-[[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propanoyl]amino]ethyl]amino]ethylamino]propyl]amino]hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157303225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).