(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide

C49H65N5O7 — CID 160686222

About (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide (PubChem CID 160686222) has the molecular formula C49H65N5O7 and a molecular weight of 836.09 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
• PubChem CID: 160686222
• Molecular Formula: C49H65N5O7
• Molecular Weight: 836.09 g/mol
• Exact Mass: 835.49
• IUPAC Name: (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
• SMILES: CCCCCCCCc1ccc(C(=O)C[C@@H](C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C49H65N5O7/c1-6-7-8-9-10-11-13-35-15-18-38(32(2)26-35)43(56)28-34(4)49(59)54(5)47-37-17-20-46(61-25-23-52)40(31-37)39-29-36(16-19-45(39)60-24-22-51)30-41(42(55)14-12-21-50)53-48(58)33(3)27-44(47)57/h15-20,26,29,31,33-34,41,47H,6-14,22-25,27-28,30,51-52H2,1-5H3,(H,53,58)/t33-,34-,41+,47+/m1/s1
• InChIKey: ROUJHPWMASCWQN-ZZZUJFHQSA-N
• XLogP: 7.16
• TPSA: 194.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.09
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide (CID 160686222) is (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide is CCCCCCCCc1ccc(C(=O)C[C@@H](C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?

The InChIKey is ROUJHPWMASCWQN-ZZZUJFHQSA-N. The full InChI is InChI=1S/C49H65N5O7/c1-6-7-8-9-10-11-13-35-15-18-38(32(2)26-35)43(56)28-34(4)49(59)54(5)47-37-17-20-46(61-25-23-52)40(31-37)39-29-36(16-19-45(39)60-24-22-51)30-41(42(55)14-12-21-50)53-48(58)33(3)27-44(47)57/h15-20,26,29,31,33-34,41,47H,6-14,22-25,27-28,30,51-52H2,1-5H3,(H,53,58)/t33-,34-,41+,47+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?

(2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide has a molecular weight of 836.09 g/mol, XLogP of 7.16, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide is sourced from PubChem (CID 160686222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).