(2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide

C47H73N7O12 — CID 161427032

About (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide

(2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide (PubChem CID 161427032) has the molecular formula C47H73N7O12 and a molecular weight of 928.14 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
• PubChem CID: 161427032
• Molecular Formula: C47H73N7O12
• Molecular Weight: 928.14 g/mol
• Exact Mass: 927.53
• IUPAC Name: (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCC(O)N2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O
• InChI: InChI=1S/C47H73N7O12/c1-11-26(7)38-46(64)53(10)34(22-29-13-16-31(55)17-14-29)43(61)51-39(27(8)12-2)47(65)66-28(9)40(52-41(59)30(15-19-36(48)57)23-35(56)25(5)6)44(62)49-32(21-24(3)4)45(63)54-33(42(60)50-38)18-20-37(54)58/h13-14,16-17,24-28,30,32-34,37-40,55,58H,11-12,15,18-23H2,1-10H3,(H2,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,59)/t26-,27-,28+,30+,32-,33+,34-,37?,38-,39-,40-/m0/s1
• InChIKey: VPDKQFRTGTXKJV-XHVBUTBWSA-N
• XLogP: 1.59
• TPSA: 283.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.14
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide?

The IUPAC name of (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide (CID 161427032) is (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide.

What is the SMILES notation for (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide?

The canonical SMILES for (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCC(O)N2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O.

What is the InChIKey of (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide?

The InChIKey is VPDKQFRTGTXKJV-XHVBUTBWSA-N. The full InChI is InChI=1S/C47H73N7O12/c1-11-26(7)38-46(64)53(10)34(22-29-13-16-31(55)17-14-29)43(61)51-39(27(8)12-2)47(65)66-28(9)40(52-41(59)30(15-19-36(48)57)23-35(56)25(5)6)44(62)49-32(21-24(3)4)45(63)54-33(42(60)50-38)18-20-37(54)58/h13-14,16-17,24-28,30,32-34,37-40,55,58H,11-12,15,18-23H2,1-10H3,(H2,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,59)/t26-,27-,28+,30+,32-,33+,34-,37?,38-,39-,40-/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide?

(2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide has a molecular weight of 928.14 g/mol, XLogP of 1.59, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide is sourced from PubChem (CID 161427032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).