2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C99H162N17O31P — CID 167702474

About 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167702474) has the molecular formula C99H162N17O31P and a molecular weight of 2117.45 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167702474
• Molecular Formula: C99H162N17O31P
• Molecular Weight: 2117.45 g/mol
• Exact Mass: 2116.14
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CC(C)(C)c1ccc(CP(=O)(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.CC(C)NC(=O)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
• InChI: InChI=1S/C27H41N5O9.C27H42N4O8.C26H43N4O8P.C19H36N4O6/c1-19(2)28-27(41)21-5-3-20(4-6-21)13-22-14-31(17-25(37)38)10-9-29(15-23(33)34)7-8-30(16-24(35)36)11-12-32(22)18-26(39)40;1-27(2,3)21-6-4-20(5-7-21)14-22-15-30(18-25(36)37)11-10-28(16-23(32)33)8-9-29(17-24(34)35)12-13-31(22)19-26(38)39;1-26(2,3)22-6-4-21(5-7-22)19-39(37,38)20-30-14-12-28(17-24(33)34)10-8-27(16-23(31)32)9-11-29(13-15-30)18-25(35)36;1-19(2,3)15-23-10-8-21(13-17(26)27)6-4-20(12-16(24)25)5-7-22(9-11-23)14-18(28)29/h3-6,19,22H,7-18H2,1-2H3,(H,28,41)(H,33,34)(H,35,36)(H,37,38)(H,39,40);4-7,22H,8-19H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);4-7H,8-20H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);4-15H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)
• InChIKey: YPIPUVCYEUFFKA-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 640.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.45
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167702474) is 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CC(C)(C)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CC(C)(C)c1ccc(CP(=O)(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.CC(C)NC(=O)c1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is YPIPUVCYEUFFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O9.C27H42N4O8.C26H43N4O8P.C19H36N4O6/c1-19(2)28-27(41)21-5-3-20(4-6-21)13-22-14-31(17-25(37)38)10-9-29(15-23(33)34)7-8-30(16-24(35)36)11-12-32(22)18-26(39)40;1-27(2,3)21-6-4-20(5-7-21)14-22-15-30(18-25(36)37)11-10-28(16-23(32)33)8-9-29(17-24(34)35)12-13-31(22)19-26(38)39;1-26(2,3)22-6-4-21(5-7-22)19-39(37,38)20-30-14-12-28(17-24(33)34)10-8-27(16-23(31)32)9-11-29(13-15-30)18-25(35)36;1-19(2,3)15-23-10-8-21(13-17(26)27)6-4-20(12-16(24)25)5-7-22(9-11-23)14-18(28)29/h3-6,19,22H,7-18H2,1-2H3,(H,28,41)(H,33,34)(H,35,36)(H,37,38)(H,39,40);4-7,22H,8-19H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);4-7H,8-20H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);4-15H2,1-3H3,(H,24,25)(H,26,27)(H,28,29).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2117.45 g/mol, XLogP of 0.45, 39 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[7-[[(4-tert-butylphenyl)methyl-hydroxyphosphoryl]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[6-[(4-tert-butylphenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7,10-tris(carboxymethyl)-6-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167702474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).