(2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide

C50H64N6O8 — CID 159831182

About (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide (PubChem CID 159831182) has the molecular formula C50H64N6O8 and a molecular weight of 877.10 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide
• PubChem CID: 159831182
• Molecular Formula: C50H64N6O8
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.48
• IUPAC Name: (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide
• SMILES: Cc1cc(OCC2C[C@H]3CC[C@@H]2C3)ccc1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C50H64N6O8/c1-30-21-38(64-29-37-24-32-6-8-34(37)23-32)10-11-39(30)44(58)28-36(14-16-52)50(61)56(3)48-35-9-13-47(63-20-18-54)41(27-35)40-25-33(7-12-46(40)62-19-17-53)26-42(43(57)5-4-15-51)55-49(60)31(2)22-45(48)59/h7,9-13,21,25,27,31-32,34,36-37,42,48H,4-6,8,14,16-20,22-24,26,28-29,52-54H2,1-3H3,(H,55,60)/t31-,32+,34-,36-,37?,42+,48+/m1/s1
• InChIKey: NNMDHSPQMONMGY-NBDGXTFXSA-N
• XLogP: 5.40
• TPSA: 230.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide (CID 159831182) is (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide is Cc1cc(OCC2C[C@H]3CC[C@@H]2C3)ccc1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide?

The InChIKey is NNMDHSPQMONMGY-NBDGXTFXSA-N. The full InChI is InChI=1S/C50H64N6O8/c1-30-21-38(64-29-37-24-32-6-8-34(37)23-32)10-11-39(30)44(58)28-36(14-16-52)50(61)56(3)48-35-9-13-47(63-20-18-54)41(27-35)40-25-33(7-12-46(40)62-19-17-53)26-42(43(57)5-4-15-51)55-49(60)31(2)22-45(48)59/h7,9-13,21,25,27,31-32,34,36-37,42,48H,4-6,8,14,16-20,22-24,26,28-29,52-54H2,1-3H3,(H,55,60)/t31-,32+,34-,36-,37?,42+,48+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide has a molecular weight of 877.10 g/mol, XLogP of 5.40, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-4-[4-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-2-methylphenyl]-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-methyl-4-oxobutanamide is sourced from PubChem (CID 159831182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).