(2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide

C49H53FN6O7 — CID 159354942

About (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide (PubChem CID 159354942) has the molecular formula C49H53FN6O7 and a molecular weight of 857.00 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide
• PubChem CID: 159354942
• Molecular Formula: C49H53FN6O7
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.40
• IUPAC Name: (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C#Cc3ccccc3)cc2F)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O
• InChI: InChI=1S/C49H53FN6O7/c1-31-25-44(59)47(56(2)49(61)36(18-20-52)30-43(58)37-15-12-33(27-40(37)50)11-10-32-7-4-3-5-8-32)35-14-17-46(63-24-22-54)39(29-35)38-26-34(13-16-45(38)62-23-21-53)28-41(55-48(31)60)42(57)9-6-19-51/h3-5,7-8,12-17,26-27,29,31,36,41,47H,6,9,18,20-25,28,30,52-54H2,1-2H3,(H,55,60)/t31-,36-,41+,47+/m1/s1
• InChIKey: NQIQCGGAMIFFIL-IEUQAFJYSA-N
• XLogP: 4.81
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.00
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide (CID 159354942) is (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C#Cc3ccccc3)cc2F)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.

What is the InChIKey of (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide?

The InChIKey is NQIQCGGAMIFFIL-IEUQAFJYSA-N. The full InChI is InChI=1S/C49H53FN6O7/c1-31-25-44(59)47(56(2)49(61)36(18-20-52)30-43(58)37-15-12-33(27-40(37)50)11-10-32-7-4-3-5-8-32)35-14-17-46(63-24-22-54)39(29-35)38-26-34(13-16-45(38)62-23-21-53)28-41(55-48(31)60)42(57)9-6-19-51/h3-5,7-8,12-17,26-27,29,31,36,41,47H,6,9,18,20-25,28,30,52-54H2,1-2H3,(H,55,60)/t31-,36-,41+,47+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide has a molecular weight of 857.00 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-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]-4-[2-fluoro-4-(2-phenylethynyl)phenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 159354942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).