N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide

C39H49N9O8 — CID 155019742

About N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide

N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide (PubChem CID 155019742) has the molecular formula C39H49N9O8 and a molecular weight of 771.88 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide
• PubChem CID: 155019742
• Molecular Formula: C39H49N9O8
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.37
• IUPAC Name: N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](c3noc(=O)[nH]3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C39H49N9O8/c1-21-5-8-26(22(2)17-21)36(50)44-29(11-12-40)38(52)48(4)33-25-7-10-32(55-16-14-42)28(20-25)27-18-24(6-9-31(27)54-15-13-41)19-30(34-46-39(53)56-47-34)45-35(49)23(3)43-37(33)51/h5-10,17-18,20,23,29-30,33H,11-16,19,40-42H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)(H,46,47,53)/t23-,29-,30-,33-/m0/s1
• InChIKey: FWZXPLVNHHYWIN-CLWARPAKSA-N
• XLogP: 0.89
• TPSA: 263.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide (CID 155019742) is N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](c3noc(=O)[nH]3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide?

The InChIKey is FWZXPLVNHHYWIN-CLWARPAKSA-N. The full InChI is InChI=1S/C39H49N9O8/c1-21-5-8-26(22(2)17-21)36(50)44-29(11-12-40)38(52)48(4)33-25-7-10-32(55-16-14-42)28(20-25)27-18-24(6-9-31(27)54-15-13-41)19-30(34-46-39(53)56-47-34)45-35(49)23(3)43-37(33)51/h5-10,17-18,20,23,29-30,33H,11-16,19,40-42H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)(H,46,47,53)/t23-,29-,30-,33-/m0/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide?

N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide has a molecular weight of 771.88 g/mol, XLogP of 0.89, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-10-methyl-8,11-dioxo-13-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-1-oxobutan-2-yl]-2,4-dimethylbenzamide is sourced from PubChem (CID 155019742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).