(E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide

C38H51FN6O8 — CID 66570919

About (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide

(E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 66570919) has the molecular formula C38H51FN6O8 and a molecular weight of 738.86 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide
• PubChem CID: 66570919
• Molecular Formula: C38H51FN6O8
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.38
• IUPAC Name: (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide
• SMILES: CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCC2)N(C)C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C38H51FN6O8/c1-4-5-6-7-16-31(46)41-27(22-25-12-8-13-26(39)21-25)32(47)42-28-23-53-36(51)30-15-10-20-45(30)33(48)24(2)40-37(52)38(17-11-18-38)43(3)35(50)29-14-9-19-44(29)34(28)49/h7-8,12-13,16,21,24,27-30H,4-6,9-11,14-15,17-20,22-23H2,1-3H3,(H,40,52)(H,41,46)(H,42,47)/b16-7+/t24-,27-,28-,29+,30+/m0/s1
• InChIKey: FIHVLQUBKWRTDP-YSRZQMBESA-N
• XLogP: 1.51
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide (CID 66570919) is (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCC2)N(C)C(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

The InChIKey is FIHVLQUBKWRTDP-YSRZQMBESA-N. The full InChI is InChI=1S/C38H51FN6O8/c1-4-5-6-7-16-31(46)41-27(22-25-12-8-13-26(39)21-25)32(47)42-28-23-53-36(51)30-15-10-20-45(30)33(48)24(2)40-37(52)38(17-11-18-38)43(3)35(50)29-14-9-19-44(29)34(28)49/h7-8,12-13,16,21,24,27-30H,4-6,9-11,14-15,17-20,22-23H2,1-3H3,(H,40,52)(H,41,46)(H,42,47)/b16-7+/t24-,27-,28-,29+,30+/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide?

(E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 738.86 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[[(3S,7R,13S,19R)-13,17-dimethyl-2,6,12,15,18-pentaoxospiro[5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-16,1'-cyclobutane]-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 66570919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).