2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C78H134N24O32 — CID 135135196

About 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 135135196) has the molecular formula C78H134N24O32 and a molecular weight of 1920.07 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 135135196
• Molecular Formula: C78H134N24O32
• Molecular Weight: 1920.07 g/mol
• Exact Mass: 1918.96
• IUPAC Name: 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C[C@@H](C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CNC(=O)CNC(=O)CN1CCN(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/C78H134N24O32/c1-57(102-32-30-100(51-75(130)131)28-26-99(50-74(128)129)27-29-101(31-33-102)52-76(132)133)77(134)82-37-61(106)86-56-78(53-83-58(103)34-79-62(107)38-87-2-8-90(41-65(110)111)14-20-96(47-71(122)123)21-15-91(9-3-87)42-66(112)113,54-84-59(104)35-80-63(108)39-88-4-10-92(43-67(114)115)16-22-97(48-72(124)125)23-17-93(11-5-88)44-68(116)117)55-85-60(105)36-81-64(109)40-89-6-12-94(45-69(118)119)18-24-98(49-73(126)127)25-19-95(13-7-89)46-70(120)121/h57H,2-56H2,1H3,(H,79,107)(H,80,108)(H,81,109)(H,82,134)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t57-/m0/s1
• InChIKey: RQUIZFDWXCOOHQ-SMWREMLRSA-N
• XLogP: -14.81
• TPSA: 732.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.07
LogP ≤ 5	-14.81
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 135135196) is 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C[C@@H](C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(CNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CNC(=O)CNC(=O)CN1CCN(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-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RQUIZFDWXCOOHQ-SMWREMLRSA-N. The full InChI is InChI=1S/C78H134N24O32/c1-57(102-32-30-100(51-75(130)131)28-26-99(50-74(128)129)27-29-101(31-33-102)52-76(132)133)77(134)82-37-61(106)86-56-78(53-83-58(103)34-79-62(107)38-87-2-8-90(41-65(110)111)14-20-96(47-71(122)123)21-15-91(9-3-87)42-66(112)113,54-84-59(104)35-80-63(108)39-88-4-10-92(43-67(114)115)16-22-97(48-72(124)125)23-17-93(11-5-88)44-68(116)117)55-85-60(105)36-81-64(109)40-89-6-12-94(45-69(118)119)18-24-98(49-73(126)127)25-19-95(13-7-89)46-70(120)121/h57H,2-56H2,1H3,(H,79,107)(H,80,108)(H,81,109)(H,82,134)(H,83,103)(H,84,104)(H,85,105)(H,86,106)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t57-/m0/s1.

What are the key properties of 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1920.07 g/mol, XLogP of -14.81, 48 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[2,2-bis[[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]methyl]-3-[[2-[[(2S)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]propyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 135135196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).