2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C107H177N32O42-7 — CID 163518686

About 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 163518686) has the molecular formula C107H177N32O42-7 and a molecular weight of 2583.78 g/mol. Its IUPAC name is 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 163518686
• Molecular Formula: C107H177N32O42-7
• Molecular Weight: 2583.78 g/mol
• Exact Mass: 2582.27
• IUPAC Name: 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C(=O)NCC(=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/C107H184N32O42/c1-74(134-40-30-124(64-91(155)156)20-10-119(59-86(145)146)11-21-125(31-41-134)65-92(157)158)101(175)114-54-81(140)110-50-79(51-111-82(141)55-115-102(176)75(2)135-42-32-126(66-93(159)160)22-12-120(60-87(147)148)13-23-127(33-43-135)67-94(161)162)106(180)108-6-8-139(85(144)58-118-105(179)78(5)138-48-38-132(72-99(171)172)28-18-123(63-90(153)154)19-29-133(39-49-138)73-100(173)174)9-7-109-107(181)80(52-112-83(142)56-116-103(177)76(3)136-44-34-128(68-95(163)164)24-14-121(61-88(149)150)15-25-129(35-45-136)69-96(165)166)53-113-84(143)57-117-104(178)77(4)137-46-36-130(70-97(167)168)26-16-122(62-89(151)152)17-27-131(37-47-137)71-98(169)170/h74-80H,6-73H2,1-5H3,(H,108,180)(H,109,181)(H,110,140)(H,111,141)(H,112,142)(H,113,143)(H,114,175)(H,115,176)(H,116,177)(H,117,178)(H,118,179)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)/p-7
• InChIKey: DIYCNIHAROGCDG-UHFFFAOYSA-G
• XLogP: -27.70
• TPSA: 984.52 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 54
• Rotatable Bonds: 66
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.78
LogP ≤ 5	-27.70
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 163518686) is 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C(=O)NCC(=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-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is DIYCNIHAROGCDG-UHFFFAOYSA-G. The full InChI is InChI=1S/C107H184N32O42/c1-74(134-40-30-124(64-91(155)156)20-10-119(59-86(145)146)11-21-125(31-41-134)65-92(157)158)101(175)114-54-81(140)110-50-79(51-111-82(141)55-115-102(176)75(2)135-42-32-126(66-93(159)160)22-12-120(60-87(147)148)13-23-127(33-43-135)67-94(161)162)106(180)108-6-8-139(85(144)58-118-105(179)78(5)138-48-38-132(72-99(171)172)28-18-123(63-90(153)154)19-29-133(39-49-138)73-100(173)174)9-7-109-107(181)80(52-112-83(142)56-116-103(177)76(3)136-44-34-128(68-95(163)164)24-14-121(61-88(149)150)15-25-129(35-45-136)69-96(165)166)53-113-84(143)57-117-104(178)77(4)137-46-36-130(70-97(167)168)26-16-122(62-89(151)152)17-27-131(37-47-137)71-98(169)170/h74-80H,6-73H2,1-5H3,(H,108,180)(H,109,181)(H,110,140)(H,111,141)(H,112,142)(H,113,143)(H,114,175)(H,115,176)(H,116,177)(H,117,178)(H,118,179)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)/p-7.

What are the key properties of 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 2583.78 g/mol, XLogP of -27.70, 66 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[2-[[3-[2-[2-[[2-[[[2-[2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]propanoyl]amino]ethyl-[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]ethylamino]-2-[[[2-[2-[4-(carboxylatomethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 163518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).