2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H77N9O19 — CID 129231895

About 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 129231895) has the molecular formula C41H77N9O19 and a molecular weight of 1000.11 g/mol. Its IUPAC name is 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 129231895
• Molecular Formula: C41H77N9O19
• Molecular Weight: 1000.11 g/mol
• Exact Mass: 999.53
• IUPAC Name: 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)CN(CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(O)C(O)C(O)C(O)CO)CC1
• InChI: InChI=1S/C41H77N9O19/c1-69-39(66)28-49-16-5-43(4-8-46(25-36(60)61)11-14-48(15-17-49)27-38(64)65)19-31(53)21-50(22-32(54)40(67)41(68)33(55)29-51)20-30(52)18-42-2-6-44(23-34(56)57)9-12-47(26-37(62)63)13-10-45(7-3-42)24-35(58)59/h30-33,40-41,51-55,67-68H,2-29H2,1H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
• InChIKey: FUCWIJDBQCPEKX-UHFFFAOYSA-N
• XLogP: -8.51
• TPSA: 383.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.11
LogP ≤ 5	-8.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 129231895) is 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)CN(CC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(O)C(O)C(O)C(O)CO)CC1.

What is the InChIKey of 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FUCWIJDBQCPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N9O19/c1-69-39(66)28-49-16-5-43(4-8-46(25-36(60)61)11-14-48(15-17-49)27-38(64)65)19-31(53)21-50(22-32(54)40(67)41(68)33(55)29-51)20-30(52)18-42-2-6-44(23-34(56)57)9-12-47(26-37(62)63)13-10-45(7-3-42)24-35(58)59/h30-33,40-41,51-55,67-68H,2-29H2,1H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).

What are the key properties of 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1000.11 g/mol, XLogP of -8.51, 26 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 129231895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).