(2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide

C45H70N8O12 — CID 89488887

About (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide

(2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide (PubChem CID 89488887) has the molecular formula C45H70N8O12 and a molecular weight of 915.10 g/mol. Its IUPAC name is (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide
• PubChem CID: 89488887
• Molecular Formula: C45H70N8O12
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.51
• IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)C(CC[C@@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O
• InChI: InChI=1S/C45H70N8O12/c1-11-25(8)35-45(64)65-26(9)36(51-39(58)29(16-18-33(46)55)47-38(57)24(6)7)42(61)49-31(20-22(2)3)40(59)48-30-17-19-34(56)53(43(30)62)37(23(4)5)44(63)52(10)32(41(60)50-35)21-27-12-14-28(54)15-13-27/h12-15,22-26,29-32,34-37,54,56H,11,16-21H2,1-10H3,(H2,46,55)(H,47,57)(H,48,59)(H,49,61)(H,50,60)(H,51,58)/t25?,26-,29+,30?,31+,32+,34+,35+,36-,37+/m1/s1
• InChIKey: NUTCUDZLNGIOFG-XNJCEYDSSA-N
• XLogP: 0.11
• TPSA: 295.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide?

The IUPAC name of (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide (CID 89488887) is (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide?

The canonical SMILES for (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide is CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)C(CC[C@@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O.

What is the InChIKey of (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide?

The InChIKey is NUTCUDZLNGIOFG-XNJCEYDSSA-N. The full InChI is InChI=1S/C45H70N8O12/c1-11-25(8)35-45(64)65-26(9)36(51-39(58)29(16-18-33(46)55)47-38(57)24(6)7)42(61)49-31(20-22(2)3)40(59)48-30-17-19-34(56)53(43(30)62)37(23(4)5)44(63)52(10)32(41(60)50-35)21-27-12-14-28(54)15-13-27/h12-15,22-26,29-32,34-37,54,56H,11,16-21H2,1-10H3,(H2,46,55)(H,47,57)(H,48,59)(H,49,61)(H,50,60)(H,51,58)/t25?,26-,29+,30?,31+,32+,34+,35+,36-,37+/m1/s1.

What are the key properties of (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide?

(2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide has a molecular weight of 915.10 g/mol, XLogP of 0.11, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide is sourced from PubChem (CID 89488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).