N-[(2S)-3-(3-methoxyphenyl)-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

C37H52N6O9 — CID 90900102

About N-[(2S)-3-(3-methoxyphenyl)-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

N-[(2S)-3-(3-methoxyphenyl)-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 90900102) has the molecular formula C37H52N6O9 and a molecular weight of 724.86 g/mol. Its IUPAC name is N-[(2S)-3-(3-methoxyphenyl)-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: N-[(2S)-3-(3-methoxyphenyl)-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: 90900102
• Molecular Formula: C37H52N6O9
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.38
• IUPAC Name: N-[(2S)-3-(3-methoxyphenyl)-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: CCCCC=CC(=O)N[C@@H](Cc1cccc(OC)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/C37H52N6O9/c1-6-7-8-9-17-31(44)39-27(21-25-13-10-14-26(20-25)51-5)33(46)40-28-22-52-37(50)30-16-12-19-43(30)34(47)23(2)38-32(45)24(3)41(4)36(49)29-15-11-18-42(29)35(28)48/h9-10,13-14,17,20,23-24,27-30H,6-8,11-12,15-16,18-19,21-22H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)/t23-,24-,27-,28-,29-,30-/m0/s1
• InChIKey: MCKVORIZPBOKOY-SSDNOSSOSA-N
• XLogP: 0.84
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	0.84
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-methoxyphenyl)-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 N-[(2S)-3-(3-methoxyphenyl)-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 90900102) is N-[(2S)-3-(3-methoxyphenyl)-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 N-[(2S)-3-(3-methoxyphenyl)-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 N-[(2S)-3-(3-methoxyphenyl)-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 CCCCC=CC(=O)N[C@@H](Cc1cccc(OC)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 N-[(2S)-3-(3-methoxyphenyl)-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 MCKVORIZPBOKOY-SSDNOSSOSA-N. The full InChI is InChI=1S/C37H52N6O9/c1-6-7-8-9-17-31(44)39-27(21-25-13-10-14-26(20-25)51-5)33(46)40-28-22-52-37(50)30-16-12-19-43(30)34(47)23(2)38-32(45)24(3)41(4)36(49)29-15-11-18-42(29)35(28)48/h9-10,13-14,17,20,23-24,27-30H,6-8,11-12,15-16,18-19,21-22H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)/t23-,24-,27-,28-,29-,30-/m0/s1.

What are the key properties of N-[(2S)-3-(3-methoxyphenyl)-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?

N-[(2S)-3-(3-methoxyphenyl)-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 724.86 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-methoxyphenyl)-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 90900102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).