methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate

C46H65N11O9 — CID 126663297

About methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate

methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate (PubChem CID 126663297) has the molecular formula C46H65N11O9 and a molecular weight of 916.09 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate
• PubChem CID: 126663297
• Molecular Formula: C46H65N11O9
• Molecular Weight: 916.09 g/mol
• Exact Mass: 915.50
• IUPAC Name: methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate
• SMILES: CCN(CCN(C)CC(=O)OC)CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
• InChI: InChI=1S/C46H65N11O9/c1-5-57(23-22-55(2)29-41(61)66-4)28-40(60)49-20-9-13-38-44(64)53-35(12-8-21-50-46(47)48)43(63)54-36(26-31-14-17-32-10-6-7-11-33(32)24-31)42(62)51-27-39(59)52-37(45(65)56(38)3)25-30-15-18-34(58)19-16-30/h6-7,10-11,14-19,24,35-38,58H,5,8-9,12-13,20-23,25-29H2,1-4H3,(H,49,60)(H,51,62)(H,52,59)(H,53,64)(H,54,63)(H4,47,48,50)/t35-,36-,37+,38+/m0/s1
• InChIKey: HWFIQCQLWWBRLK-CDBYGCFJSA-N
• XLogP: -0.88
• TPSA: 283.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.09
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate?

The IUPAC name of methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate (CID 126663297) is methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate.

What is the SMILES notation for methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate?

The canonical SMILES for methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate is CCN(CCN(C)CC(=O)OC)CC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C.

What is the InChIKey of methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate?

The InChIKey is HWFIQCQLWWBRLK-CDBYGCFJSA-N. The full InChI is InChI=1S/C46H65N11O9/c1-5-57(23-22-55(2)29-41(61)66-4)28-40(60)49-20-9-13-38-44(64)53-35(12-8-21-50-46(47)48)43(63)54-36(26-31-14-17-32-10-6-7-11-33(32)24-31)42(62)51-27-39(59)52-37(45(65)56(38)3)25-30-15-18-34(58)19-16-30/h6-7,10-11,14-19,24,35-38,58H,5,8-9,12-13,20-23,25-29H2,1-4H3,(H,49,60)(H,51,62)(H,52,59)(H,53,64)(H,54,63)(H4,47,48,50)/t35-,36-,37+,38+/m0/s1.

What are the key properties of methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate?

methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate has a molecular weight of 916.09 g/mol, XLogP of -0.88, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate is sourced from PubChem (CID 126663297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).