(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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide

C50H66N8O11 — CID 159415527

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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide (PubChem CID 159415527) has the molecular formula C50H66N8O11 and a molecular weight of 955.12 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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide
• PubChem CID: 159415527
• Molecular Formula: C50H66N8O11
• Molecular Weight: 955.12 g/mol
• Exact Mass: 954.49
• 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-butyl-2-hydroxyphenyl)-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)cc3O)nc2N)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C50H66N8O11/c1-25-14-40(64)44(58(7)49(67)29(12-13-51)18-39(63)43-26(2)55-47(57-46(43)54)34-10-9-31(20-38(34)62)50(4,5)6)30-17-36(45(65)42(19-30)69-24-33(61)22-53)35-15-28(16-37(27(3)59)56-48(25)66)8-11-41(35)68-23-32(60)21-52/h8-11,15,17,19-20,25,29,32-33,37,44,60-62,65H,12-14,16,18,21-24,51-53H2,1-7H3,(H,56,66)(H2,54,55,57)/t25-,29-,32-,33-,37+,44+/m1/s1
• InChIKey: YRVUNPDSKZXJQY-BSLSTVIXSA-N
• XLogP: 2.77
• TPSA: 329.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.12
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide (CID 159415527) 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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-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)cc3O)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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide?

The InChIKey is YRVUNPDSKZXJQY-BSLSTVIXSA-N. The full InChI is InChI=1S/C50H66N8O11/c1-25-14-40(64)44(58(7)49(67)29(12-13-51)18-39(63)43-26(2)55-47(57-46(43)54)34-10-9-31(20-38(34)62)50(4,5)6)30-17-36(45(65)42(19-30)69-24-33(61)22-53)35-15-28(16-37(27(3)59)56-48(25)66)8-11-41(35)68-23-32(60)21-52/h8-11,15,17,19-20,25,29,32-33,37,44,60-62,65H,12-14,16,18,21-24,51-53H2,1-7H3,(H,56,66)(H2,54,55,57)/t25-,29-,32-,33-,37+,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-butyl-2-hydroxyphenyl)-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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide has a molecular weight of 955.12 g/mol, XLogP of 2.77, 17 rotatable bonds, 9 hydrogen bond donors, and 17 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-butyl-2-hydroxyphenyl)-6-methylpyrimidin-5-yl]-2-(2-aminoethyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 159415527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).