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

C87H152N24O32 — CID 135135193

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

2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 135135193) has the molecular formula C87H152N24O32 and a molecular weight of 2046.31 g/mol. Its IUPAC name is 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 135135193
• Molecular Formula: C87H152N24O32
• Molecular Weight: 2046.31 g/mol
• Exact Mass: 2045.10
• IUPAC Name: 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COC(=O)CN1CCN(CC(=O)O)CCN([C@H](C)C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OC)CC2)(CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OC)CC2)CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C87H152N24O32/c1-63(108-35-27-98(49-73(120)121)13-11-96(47-71(116)117)15-21-104(31-39-108)55-79(130)140-7)83(134)88-43-67(112)92-59-87(60-93-68(113)44-89-84(135)64(2)109-36-28-99(50-74(122)123)14-12-97(48-72(118)119)16-22-105(32-40-109)56-80(131)141-8,61-94-69(114)45-90-85(136)65(3)110-37-29-100(51-75(124)125)17-19-102(53-77(128)138-5)23-25-106(33-41-110)57-81(132)142-9)62-95-70(115)46-91-86(137)66(4)111-38-30-101(52-76(126)127)18-20-103(54-78(129)139-6)24-26-107(34-42-111)58-82(133)143-10/h63-66H,11-62H2,1-10H3,(H,88,134)(H,89,135)(H,90,136)(H,91,137)(H,92,112)(H,93,113)(H,94,114)(H,95,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/t63-,64-,65-,66-/m1/s1
• InChIKey: HNEZSASDCUYBEQ-NWDHBQLVSA-N
• XLogP: -13.11
• TPSA: 666.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 48
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.31
LogP ≤ 5	-13.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 135135193) is 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COC(=O)CN1CCN(CC(=O)O)CCN([C@H](C)C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OC)CC2)(CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OC)CC2)CNC(=O)CNC(=O)[C@@H](C)N2CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)CCN(CC(=O)OC)CC1.

What is the InChIKey of 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HNEZSASDCUYBEQ-NWDHBQLVSA-N. The full InChI is InChI=1S/C87H152N24O32/c1-63(108-35-27-98(49-73(120)121)13-11-96(47-71(116)117)15-21-104(31-39-108)55-79(130)140-7)83(134)88-43-67(112)92-59-87(60-93-68(113)44-89-84(135)64(2)109-36-28-99(50-74(122)123)14-12-97(48-72(118)119)16-22-105(32-40-109)56-80(131)141-8,61-94-69(114)45-90-85(136)65(3)110-37-29-100(51-75(124)125)17-19-102(53-77(128)138-5)23-25-106(33-41-110)57-81(132)142-9)62-95-70(115)46-91-86(137)66(4)111-38-30-101(52-76(126)127)18-20-103(54-78(129)139-6)24-26-107(34-42-111)58-82(133)143-10/h63-66H,11-62H2,1-10H3,(H,88,134)(H,89,135)(H,90,136)(H,91,137)(H,92,112)(H,93,113)(H,94,114)(H,95,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/t63-,64-,65-,66-/m1/s1.

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

2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2046.31 g/mol, XLogP of -13.11, 48 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2R)-1-[[2-[[2-[[[2-[[(2R)-2-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]-3-[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]-2-[[[2-[[(2R)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoyl]amino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 135135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).