(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide

C42H62N2O6 — CID 134839938

About (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide

(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide (PubChem CID 134839938) has the molecular formula C42H62N2O6 and a molecular weight of 690.97 g/mol. Its IUPAC name is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide
• PubChem CID: 134839938
• Molecular Formula: C42H62N2O6
• Molecular Weight: 690.97 g/mol
• Exact Mass: 690.46
• IUPAC Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide
• SMILES: CC[C@H](NC=O)C(=O)NC/C(C)=C/C=C(\C)[C@H]1OC(=O)/C(C)=C/[C@H](C)/C=C/C(C)=C/[C@@H](OC)C/C=C/C(C)=C\CC[C@H](OC)/C=C/C=C/[C@@H]1C
• InChI: InChI=1S/C42H62N2O6/c1-11-39(44-29-45)41(46)43-28-33(5)24-25-35(7)40-34(6)18-12-13-19-37(48-9)20-14-16-30(2)17-15-21-38(49-10)27-32(4)23-22-31(3)26-36(8)42(47)50-40/h12-13,15-19,22-27,29,31,34,37-40H,11,14,20-21,28H2,1-10H3,(H,43,46)(H,44,45)/b17-15+,18-12+,19-13+,23-22+,30-16-,32-27+,33-24+,35-25+,36-26+/t31-,34+,37-,38+,39+,40+/m1/s1
• InChIKey: VVLOVSIYCGUBDK-MPJPIPPPSA-N
• XLogP: 7.98
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.97
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide?

The IUPAC name of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide (CID 134839938) is (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide.

What is the SMILES notation for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide?

The canonical SMILES for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide is CC[C@H](NC=O)C(=O)NC/C(C)=C/C=C(\C)[C@H]1OC(=O)/C(C)=C/[C@H](C)/C=C/C(C)=C/[C@@H](OC)C/C=C/C(C)=C\CC[C@H](OC)/C=C/C=C/[C@@H]1C.

What is the InChIKey of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide?

The InChIKey is VVLOVSIYCGUBDK-MPJPIPPPSA-N. The full InChI is InChI=1S/C42H62N2O6/c1-11-39(44-29-45)41(46)43-28-33(5)24-25-35(7)40-34(6)18-12-13-19-37(48-9)20-14-16-30(2)17-15-21-38(49-10)27-32(4)23-22-31(3)26-36(8)42(47)50-40/h12-13,15-19,22-27,29,31,34,37-40H,11,14,20-21,28H2,1-10H3,(H,43,46)(H,44,45)/b17-15+,18-12+,19-13+,23-22+,30-16-,32-27+,33-24+,35-25+,36-26+/t31-,34+,37-,38+,39+,40+/m1/s1.

What are the key properties of (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide?

(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide has a molecular weight of 690.97 g/mol, XLogP of 7.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidobutanamide is sourced from PubChem (CID 134839938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).