(2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide

C50H66N8O10 — CID 159176423

About (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide

(2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide (PubChem CID 159176423) has the molecular formula C50H66N8O10 and a molecular weight of 939.12 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide
• PubChem CID: 159176423
• Molecular Formula: C50H66N8O10
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.49
• IUPAC Name: (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide
• SMILES: CC(=O)[C@@H]1Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc(cc(OC[C@H](O)CN)c2O)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2N)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C50H66N8O10/c1-26-16-40(63)44(58(7)49(66)31(14-15-51)20-39(62)43-27(2)55-47(57-46(43)54)30-9-11-33(12-10-30)50(4,5)6)32-19-37(45(64)42(21-32)68-25-35(61)23-53)36-17-29(18-38(28(3)59)56-48(26)65)8-13-41(36)67-24-34(60)22-52/h8-13,17,19,21,26,31,34-35,38,44,60-61,64H,14-16,18,20,22-25,51-53H2,1-7H3,(H,56,65)(H2,54,55,57)/t26-,31-,34-,35-,38+,44+/m1/s1
• InChIKey: VFLIYLFITCACDU-RSHQOLLQSA-N
• XLogP: 3.06
• TPSA: 309.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide (CID 159176423) is (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide is CC(=O)[C@@H]1Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc(cc(OC[C@H](O)CN)c2O)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2c(C)nc(-c3ccc(C(C)(C)C)cc3)nc2N)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide?

The InChIKey is VFLIYLFITCACDU-RSHQOLLQSA-N. The full InChI is InChI=1S/C50H66N8O10/c1-26-16-40(63)44(58(7)49(66)31(14-15-51)20-39(62)43-27(2)55-47(57-46(43)54)30-9-11-33(12-10-30)50(4,5)6)32-19-37(45(64)42(21-32)68-25-35(61)23-53)36-17-29(18-38(28(3)59)56-48(26)65)8-13-41(36)67-24-34(60)22-52/h8-13,17,19,21,26,31,34-35,38,44,60-61,64H,14-16,18,20,22-25,51-53H2,1-7H3,(H,56,65)(H2,54,55,57)/t26-,31-,34-,35-,38+,44+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide?

(2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide has a molecular weight of 939.12 g/mol, XLogP of 3.06, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-8-acetyl-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-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-[4-amino-2-(4-tert-butylphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 159176423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).