N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide

C42H68N6O10 — CID 11468498

IUPACN-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C42H68N6O10/c1-23(2)19-29-35(50)45-31(21-28-17-15-14-16-18-28)36(51)44-30(20-24(3)4)37(52)48-34(26(6)58-42(11,12)13)39(54)47-32(22-56-41(8,9)10)40(55)57-25(5)33(38(53)46-29)43-27(7)49/h14-18,23-26,29-34H,19-22H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)(H,46,53)(H,47,54)(H,48,52)/t25-,26-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKeyOHHVRPXOTUBTKS-CNHHWCHQSA-N
MW817.04 g/mol
LogP2.21
Rot. Bonds11

About N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide

N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide (PubChem CID 11468498) has the molecular formula C42H68N6O10 and a molecular weight of 817.04 g/mol. Its IUPAC name is N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide
PubChem CID11468498
Molecular FormulaC42H68N6O10
Molecular Weight817.04 g/mol
Exact Mass816.50
IUPAC NameN-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C42H68N6O10/c1-23(2)19-29-35(50)45-31(21-28-17-15-14-16-18-28)36(51)44-30(20-24(3)4)37(52)48-34(26(6)58-42(11,12)13)39(54)47-32(22-56-41(8,9)10)40(55)57-25(5)33(38(53)46-29)43-27(7)49/h14-18,23-26,29-34H,19-22H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)(H,46,53)(H,47,54)(H,48,52)/t25-,26-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKeyOHHVRPXOTUBTKS-CNHHWCHQSA-N
XLogP2.21
TPSA219.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide with MolForge

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Related Compounds

N-[(2R)-1-[[(3S,6S,9R,12R,15R,18R,19S)-12-benzyl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
CID 162978404
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
N-[(6R,7S,8S,11S,12R)-8-benzyl-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 90057209
(3R,6R,9R,12S,15S)-3-benzyl-6,12-bis(2-methylpropyl)-15-(phenylmethoxymethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 45482602
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
CID 11028873
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
2-acetamido-N-[15-[(4-hydroxyphenyl)methyl]-6,9,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4-methylpentanamide
CID 162897708
N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
CID 139590182

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide?
The IUPAC name of N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide (CID 11468498) is N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide.
What is the SMILES notation for N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide?
The canonical SMILES for N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide is CC(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O[C@@H]1C.
What is the InChIKey of N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide?
The InChIKey is OHHVRPXOTUBTKS-CNHHWCHQSA-N. The full InChI is InChI=1S/C42H68N6O10/c1-23(2)19-29-35(50)45-31(21-28-17-15-14-16-18-28)36(51)44-30(20-24(3)4)37(52)48-34(26(6)58-42(11,12)13)39(54)47-32(22-56-41(8,9)10)40(55)57-25(5)33(38(53)46-29)43-27(7)49/h14-18,23-26,29-34H,19-22H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)(H,46,53)(H,47,54)(H,48,52)/t25-,26-,29-,30-,31-,32+,33+,34+/m1/s1.
What are the key properties of N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide?
N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide has a molecular weight of 817.04 g/mol, XLogP of 2.21, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-19-methyl-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-[(2-methylpropan-2-yl)oxymethyl]-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]acetamide is sourced from PubChem (CID 11468498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).