formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile

C28H38N6O6 — CID 154917114

About formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile

formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile (PubChem CID 154917114) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile
• PubChem CID: 154917114
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3c[nH]c(C#N)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.O=CO
• InChI: InChI=1S/C27H36N6O4.CH2O2/c1-19-26(35)29-11-5-13-33(18-21-14-22(16-28)30-17-21)12-4-6-25(34)31-24(27(36)32(19)2)15-20-7-9-23(37-3)10-8-20;2-1-3/h7-10,14,17,19,24,30H,4-6,11-13,15,18H2,1-3H3,(H,29,35)(H,31,34);1H,(H,2,3)/t19-,24-;/m0./s1
• InChIKey: JPWBEMDXMHFZPF-RIAYWLAYSA-N
• XLogP: 1.27
• TPSA: 167.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile?

The IUPAC name of formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile (CID 154917114) is formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile.

What is the SMILES notation for formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile?

The canonical SMILES for formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile is COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3c[nH]c(C#N)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.O=CO.

What is the InChIKey of formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile?

The InChIKey is JPWBEMDXMHFZPF-RIAYWLAYSA-N. The full InChI is InChI=1S/C27H36N6O4.CH2O2/c1-19-26(35)29-11-5-13-33(18-21-14-22(16-28)30-17-21)12-4-6-25(34)31-24(27(36)32(19)2)15-20-7-9-23(37-3)10-8-20;2-1-3/h7-10,14,17,19,24,30H,4-6,11-13,15,18H2,1-3H3,(H,29,35)(H,31,34);1H,(H,2,3)/t19-,24-;/m0./s1.

What are the key properties of formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile?

formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 554.65 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 154917114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).