(E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide

About (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide (PubChem CID 59753347) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide.

Molecular Properties

Compound Name	(E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide
PubChem CID	59753347
Molecular Formula	C37H49N7O8
Molecular Weight	719.84 g/mol
Exact Mass	719.36
IUPAC Name	(E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide
SMILES	CCCC/C=C/C(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C37H49N7O8/c1-5-6-7-8-16-31(45)40-27(20-25-12-9-13-26(19-25)21-38)33(47)41-28-22-52-37(51)30-15-11-18-44(30)34(48)23(2)39-32(46)24(3)42(4)36(50)29-14-10-17-43(29)35(28)49/h8-9,12-13,16,19,23-24,27-30H,5-7,10-11,14-15,17-18,20,22H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/b16-8+/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKey	DWUMBDCBNGAZLA-TXUUCRMRSA-N
XLogP	0.71
TPSA	198.32 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The IUPAC name of (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide (CID 59753347) is (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The canonical SMILES for (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

The InChIKey is DWUMBDCBNGAZLA-TXUUCRMRSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-5-6-7-8-16-31(45)40-27(20-25-12-9-13-26(19-25)21-38)33(47)41-28-22-52-37(51)30-15-11-18-44(30)34(48)23(2)39-32(46)24(3)42(4)36(50)29-14-10-17-43(29)35(28)49/h8-9,12-13,16,19,23-24,27-30H,5-7,10-11,14-15,17-18,20,22H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/b16-8+/t23-,24-,27-,28-,29-,30-/m0/s1.

What are the key properties of (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide?

(E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide has a molecular weight of 719.84 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-(3-cyanophenyl)-1-oxo-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hept-2-enamide is sourced from PubChem (CID 59753347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).