methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate

C32H47N6O12P — CID 177426560

About methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate

methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate (PubChem CID 177426560) has the molecular formula C32H47N6O12P and a molecular weight of 738.73 g/mol. Its IUPAC name is methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate
• PubChem CID: 177426560
• Molecular Formula: C32H47N6O12P
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.30
• IUPAC Name: methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate
• SMILES: COC(=O)[C@@H]1C/C=C/CCC(=O)NC(Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C(C)C)C(=O)N1
• InChI: InChI=1S/C32H47N6O12P/c1-17(2)26-30(43)35-21(32(45)49-5)9-7-6-8-10-25(40)34-22(15-19-11-13-20(14-12-19)50-51(46,47)48)28(41)37-27(18(3)4)31(44)36-23(16-24(33)39)29(42)38-26/h6-7,11-14,17-18,21-23,26-27H,8-10,15-16H2,1-5H3,(H2,33,39)(H,34,40)(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H2,46,47,48)/b7-6+/t21-,22?,23?,26?,27-/m0/s1
• InChIKey: JVMFBDJVWFMAED-ZTLXKEQYSA-N
• XLogP: -0.77
• TPSA: 281.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate?

The IUPAC name of methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate (CID 177426560) is methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate.

What is the SMILES notation for methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate?

The canonical SMILES for methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate is COC(=O)[C@@H]1C/C=C/CCC(=O)NC(Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C(C)C)C(=O)N1.

What is the InChIKey of methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate?

The InChIKey is JVMFBDJVWFMAED-ZTLXKEQYSA-N. The full InChI is InChI=1S/C32H47N6O12P/c1-17(2)26-30(43)35-21(32(45)49-5)9-7-6-8-10-25(40)34-22(15-19-11-13-20(14-12-19)50-51(46,47)48)28(41)37-27(18(3)4)31(44)36-23(16-24(33)39)29(42)38-26/h6-7,11-14,17-18,21-23,26-27H,8-10,15-16H2,1-5H3,(H2,33,39)(H,34,40)(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H2,46,47,48)/b7-6+/t21-,22?,23?,26?,27-/m0/s1.

What are the key properties of methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate?

methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate has a molecular weight of 738.73 g/mol, XLogP of -0.77, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,14S,16E)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-2-[(4-phosphonooxyphenyl)methyl]-5,11-di(propan-2-yl)-1,4,7,10,13-pentazacycloicos-16-ene-14-carboxylate is sourced from PubChem (CID 177426560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).