N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C35H40N6O7 — CID 162637958

About N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 162637958) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
• PubChem CID: 162637958
• Molecular Formula: C35H40N6O7
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.30
• IUPAC Name: N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
• SMILES: COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)CCc3c(C)nn(C)c3C)C[C@H]1C(=O)NCc1nc-2oc1C
• InChI: InChI=1S/C35H40N6O7/c1-19-25(20(2)40(4)39-19)9-12-32(43)37-24-16-27-34(45)36-17-26-21(3)47-35(38-26)23-8-11-29(46-5)31(15-23)48-30-14-22(6-10-28(30)42)7-13-33(44)41(27)18-24/h6,8,10-11,14-15,24,27,42H,7,9,12-13,16-18H2,1-5H3,(H,36,45)(H,37,43)/t24-,27-/m0/s1
• InChIKey: FVAYADVLRHSCID-IGKIAQTJSA-N
• XLogP: 3.79
• TPSA: 161.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?

The IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 162637958) is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

What is the SMILES notation for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?

The canonical SMILES for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)CCc3c(C)nn(C)c3C)C[C@H]1C(=O)NCc1nc-2oc1C.

What is the InChIKey of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?

The InChIKey is FVAYADVLRHSCID-IGKIAQTJSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-19-25(20(2)40(4)39-19)9-12-32(43)37-24-16-27-34(45)36-17-26-21(3)47-35(38-26)23-8-11-29(46-5)31(15-23)48-30-14-22(6-10-28(30)42)7-13-33(44)41(27)18-24/h6,8,10-11,14-15,24,27,42H,7,9,12-13,16-18H2,1-5H3,(H,36,45)(H,37,43)/t24-,27-/m0/s1.

What are the key properties of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 656.74 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 162637958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).