methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C55H75N7O14 — CID 58924753

About methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58924753) has the molecular formula C55H75N7O14 and a molecular weight of 1058.24 g/mol. Its IUPAC name is methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 58924753
• Molecular Formula: C55H75N7O14
• Molecular Weight: 1058.24 g/mol
• Exact Mass: 1057.54
• IUPAC Name: methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: COC(=O)CN1CCN(CC(=O)NCCCCCCn2c(=O)ccn([C@H]3C[C@@H](O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C55H75N7O14/c1-70-44-19-15-42(16-20-44)55(41-13-9-8-10-14-41,43-17-21-45(71-2)22-18-43)75-40-47-46(63)35-50(76-47)62-26-23-49(65)61(54(62)69)25-12-7-6-11-24-56-48(64)36-57-27-29-58(37-51(66)72-3)31-33-60(39-53(68)74-5)34-32-59(30-28-57)38-52(67)73-4/h8-10,13-23,26,46-47,50,63H,6-7,11-12,24-25,27-40H2,1-5H3,(H,56,64)/t46-,47-,50-/m1/s1
• InChIKey: FIVHRYXIRRHKGH-DFIFXKSLSA-N
• XLogP: 2.10
• TPSA: 222.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.24
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58924753) is methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-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-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(CC(=O)NCCCCCCn2c(=O)ccn([C@H]3C[C@@H](O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.

What is the InChIKey of methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is FIVHRYXIRRHKGH-DFIFXKSLSA-N. The full InChI is InChI=1S/C55H75N7O14/c1-70-44-19-15-42(16-20-44)55(41-13-9-8-10-14-41,43-17-21-45(71-2)22-18-43)75-40-47-46(63)35-50(76-47)62-26-23-49(65)61(54(62)69)25-12-7-6-11-24-56-48(64)36-57-27-29-58(37-51(66)72-3)31-33-60(39-53(68)74-5)34-32-59(30-28-57)38-52(67)73-4/h8-10,13-23,26,46-47,50,63H,6-7,11-12,24-25,27-40H2,1-5H3,(H,56,64)/t46-,47-,50-/m1/s1.

What are the key properties of methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1058.24 g/mol, XLogP of 2.10, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[6-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]hexylamino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58924753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).