2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C44H83N9O20 — CID 139468609

About 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 139468609) has the molecular formula C44H83N9O20 and a molecular weight of 1058.19 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 139468609
• Molecular Formula: C44H83N9O20
• Molecular Weight: 1058.19 g/mol
• Exact Mass: 1057.58
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(COC(CO)CO)COC(CO)CO)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C44H83N9O20/c54-28-37(29-55)72-32-34(33-73-38(30-56)31-57)17-53(20-35(58)18-45-1-5-47(22-39(60)61)9-13-51(26-43(68)69)14-10-48(6-2-45)23-40(62)63)21-36(59)19-46-3-7-49(24-41(64)65)11-15-52(27-44(70)71)16-12-50(8-4-46)25-42(66)67/h34-38,54-59H,1-33H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)
• InChIKey: MBBUWSMKLQGOEP-UHFFFAOYSA-N
• XLogP: -7.68
• TPSA: 392.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.19
LogP ≤ 5	-7.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 139468609) is 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(COC(CO)CO)COC(CO)CO)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MBBUWSMKLQGOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N9O20/c54-28-37(29-55)72-32-34(33-73-38(30-56)31-57)17-53(20-35(58)18-45-1-5-47(22-39(60)61)9-13-51(26-43(68)69)14-10-48(6-2-45)23-40(62)63)21-36(59)19-46-3-7-49(24-41(64)65)11-15-52(27-44(70)71)16-12-50(8-4-46)25-42(66)67/h34-38,54-59H,1-33H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1058.19 g/mol, XLogP of -7.68, 32 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[3-[[3-(1,3-dihydroxypropan-2-yloxy)-2-(1,3-dihydroxypropan-2-yloxymethyl)propyl]-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 139468609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).