N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide

C39H52N6O10 — CID 156580788

IUPACN-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
InChIInChI=1S/C39H52N6O10/c1-20(2)31-36(51)41-28(18-24-9-13-26(47)14-10-24)34(49)42-29(19-25-11-15-27(48)16-12-25)39(54)55-22(5)33(40-23(6)46)37(52)44-32(21(3)4)38(53)45-17-7-8-30(45)35(50)43-31/h9-16,20-22,28-33,47-48H,7-8,17-19H2,1-6H3,(H,40,46)(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t22-,28+,29+,30+,31-,32+,33+/m1/s1
InChIKeyWPYFSGHUMJLLHC-JDDTWBSZSA-N
MW764.88 g/mol
LogP0.58
Rot. Bonds7

About N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide

N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide (PubChem CID 156580788) has the molecular formula C39H52N6O10 and a molecular weight of 764.88 g/mol. Its IUPAC name is N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide
PubChem CID156580788
Molecular FormulaC39H52N6O10
Molecular Weight764.88 g/mol
Exact Mass764.37
IUPAC NameN-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
InChIInChI=1S/C39H52N6O10/c1-20(2)31-36(51)41-28(18-24-9-13-26(47)14-10-24)34(49)42-29(19-25-11-15-27(48)16-12-25)39(54)55-22(5)33(40-23(6)46)37(52)44-32(21(3)4)38(53)45-17-7-8-30(45)35(50)43-31/h9-16,20-22,28-33,47-48H,7-8,17-19H2,1-6H3,(H,40,46)(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t22-,28+,29+,30+,31-,32+,33+/m1/s1
InChIKeyWPYFSGHUMJLLHC-JDDTWBSZSA-N
XLogP0.58
TPSA232.57 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide?
The IUPAC name of N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide (CID 156580788) is N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide.
What is the SMILES notation for N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide?
The canonical SMILES for N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide is CC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C.
What is the InChIKey of N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide?
The InChIKey is WPYFSGHUMJLLHC-JDDTWBSZSA-N. The full InChI is InChI=1S/C39H52N6O10/c1-20(2)31-36(51)41-28(18-24-9-13-26(47)14-10-24)34(49)42-29(19-25-11-15-27(48)16-12-25)39(54)55-22(5)33(40-23(6)46)37(52)44-32(21(3)4)38(53)45-17-7-8-30(45)35(50)43-31/h9-16,20-22,28-33,47-48H,7-8,17-19H2,1-6H3,(H,40,46)(H,41,51)(H,42,49)(H,43,50)(H,44,52)/t22-,28+,29+,30+,31-,32+,33+/m1/s1.
What are the key properties of N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide?
N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide has a molecular weight of 764.88 g/mol, XLogP of 0.58, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,7R,10S,13S,16R,19S)-10,13-bis[(4-hydroxyphenyl)methyl]-7-methyl-2,5,9,12,15,18-hexaoxo-3,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]acetamide is sourced from PubChem (CID 156580788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).