methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C27H53N5O12 — CID 129236495

About methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 129236495) has the molecular formula C27H53N5O12 and a molecular weight of 639.74 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 129236495
• Molecular Formula: C27H53N5O12
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.37
• IUPAC Name: methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: COC(=O)CN1CCN(CC(=O)OC)CCN(CC(O)CN(C)CC(O)C(O)C(O)C(O)CO)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C27H53N5O12/c1-28(15-21(35)26(40)27(41)22(36)19-33)13-20(34)14-29-5-7-30(16-23(37)42-2)9-11-32(18-25(39)44-4)12-10-31(8-6-29)17-24(38)43-3/h20-22,26-27,33-36,40-41H,5-19H2,1-4H3
• InChIKey: OCZMKAWKVQWVJS-UHFFFAOYSA-N
• XLogP: -5.54
• TPSA: 216.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 129236495) is methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(O)CN(C)CC(O)C(O)C(O)C(O)CO)CCN(CC(=O)OC)CC1.

What is the InChIKey of methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is OCZMKAWKVQWVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N5O12/c1-28(15-21(35)26(40)27(41)22(36)19-33)13-20(34)14-29-5-7-30(16-23(37)42-2)9-11-32(18-25(39)44-4)12-10-31(8-6-29)17-24(38)43-3/h20-22,26-27,33-36,40-41H,5-19H2,1-4H3.

What are the key properties of methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 639.74 g/mol, XLogP of -5.54, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 129236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).