(2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

C49H70N8O13 — CID 177477604

About (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

(2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide (PubChem CID 177477604) has the molecular formula C49H70N8O13 and a molecular weight of 979.14 g/mol. Its IUPAC name is (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
• PubChem CID: 177477604
• Molecular Formula: C49H70N8O13
• Molecular Weight: 979.14 g/mol
• Exact Mass: 978.51
• IUPAC Name: (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
• SMILES: CC[C@H](C)[C@H]1C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)O[C@H](C)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](O)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
• InChI: InChI=1S/C49H70N8O13/c1-9-27(6)41-48(68)56(8)35(22-29-13-11-10-12-14-29)44(64)54-39(26(4)5)49(69)70-28(7)40(46(66)53-33(21-25(2)3)42(62)51-32-19-20-38(61)57(41)47(32)67)55-43(63)34(24-37(50)60)52-45(65)36(59)23-30-15-17-31(58)18-16-30/h10-18,25-28,32-36,38-41,58-59,61H,9,19-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t27-,28+,32-,33-,34-,35?,36-,38+,39?,40?,41-/m0/s1
• InChIKey: ISXVVVPYLBADKW-QKWMLSRDSA-N
• XLogP: -0.33
• TPSA: 316.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.14
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide (CID 177477604) is (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide is CC[C@H](C)[C@H]1C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)O[C@H](C)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](O)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O.

What is the InChIKey of (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide?

The InChIKey is ISXVVVPYLBADKW-QKWMLSRDSA-N. The full InChI is InChI=1S/C49H70N8O13/c1-9-27(6)41-48(68)56(8)35(22-29-13-11-10-12-14-29)44(64)54-39(26(4)5)49(69)70-28(7)40(46(66)53-33(21-25(2)3)42(62)51-32-19-20-38(61)57(41)47(32)67)55-43(63)34(24-37(50)60)52-45(65)36(59)23-30-15-17-31(58)18-16-30/h10-18,25-28,32-36,38-41,58-59,61H,9,19-24H2,1-8H3,(H2,50,60)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,55,63)/t27-,28+,32-,33-,34-,35?,36-,38+,39?,40?,41-/m0/s1.

What are the key properties of (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide?

(2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide has a molecular weight of 979.14 g/mol, XLogP of -0.33, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide is sourced from PubChem (CID 177477604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).