N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide

C37H45N7O6 — CID 170386757

About N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide

N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide (PubChem CID 170386757) has the molecular formula C37H45N7O6 and a molecular weight of 683.81 g/mol. Its IUPAC name is N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide.

Molecular Properties

• Compound Name: N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide
• PubChem CID: 170386757
• Molecular Formula: C37H45N7O6
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.34
• IUPAC Name: N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide
• SMILES: CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CCC(=O)Nc2ccccc2)NC1=O
• InChI: InChI=1S/C37H45N7O6/c1-23(2)32-34(47)40-28(16-18-31(45)38-26-10-7-6-8-11-26)35(48)44-21-9-12-27(41-44)33(46)42-43(5)30-17-15-25-14-13-24(22-29(25)39-30)19-20-37(3,4)36(49)50-32/h6-8,10-11,13-15,17,19-20,22-23,27-28,32,41H,9,12,16,18,21H2,1-5H3,(H,38,45)(H,40,47)(H,42,46)/b20-19+/t27-,28-,32-/m0/s1
• InChIKey: CFQTVBSCQWZAEJ-DUJVOMPHSA-N
• XLogP: 3.72
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide?

The IUPAC name of N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide (CID 170386757) is N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide.

What is the SMILES notation for N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide?

The canonical SMILES for N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide is CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CCC(=O)Nc2ccccc2)NC1=O.

What is the InChIKey of N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide?

The InChIKey is CFQTVBSCQWZAEJ-DUJVOMPHSA-N. The full InChI is InChI=1S/C37H45N7O6/c1-23(2)32-34(47)40-28(16-18-31(45)38-26-10-7-6-8-11-26)35(48)44-21-9-12-27(41-44)33(46)42-43(5)30-17-15-25-14-13-24(22-29(25)39-30)19-20-37(3,4)36(49)50-32/h6-8,10-11,13-15,17,19-20,22-23,27-28,32,41H,9,12,16,18,21H2,1-5H3,(H,38,45)(H,40,47)(H,42,46)/b20-19+/t27-,28-,32-/m0/s1.

What are the key properties of N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide?

N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide has a molecular weight of 683.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-11-yl]propanamide is sourced from PubChem (CID 170386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).