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

C35H53N7O10 — CID 162897708

IUPAC2-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
SMILESCC(=O)NC(CC(C)C)C(=O)NC1C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)OC1C
InChIInChI=1S/C35H53N7O10/c1-16(2)14-25(39-22(9)43)33(49)42-28-21(8)52-35(51)27(17(3)4)41-31(47)20(7)37-29(45)18(5)36-30(46)19(6)38-32(48)26(40-34(28)50)15-23-10-12-24(44)13-11-23/h10-13,16-21,25-28,44H,14-15H2,1-9H3,(H,36,46)(H,37,45)(H,38,48)(H,39,43)(H,40,50)(H,41,47)(H,42,49)
InChIKeyHRNMZVVUGNGSBC-UHFFFAOYSA-N
MW731.85 g/mol
LogP-0.94
Rot. Bonds8

About 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

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 (PubChem CID 162897708) has the molecular formula C35H53N7O10 and a molecular weight of 731.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162897708
Molecular FormulaC35H53N7O10
Molecular Weight731.85 g/mol
Exact Mass731.39
IUPAC Name2-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
SMILESCC(=O)NC(CC(C)C)C(=O)NC1C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)OC1C
InChIInChI=1S/C35H53N7O10/c1-16(2)14-25(39-22(9)43)33(49)42-28-21(8)52-35(51)27(17(3)4)41-31(47)20(7)37-29(45)18(5)36-30(46)19(6)38-32(48)26(40-34(28)50)15-23-10-12-24(44)13-11-23/h10-13,16-21,25-28,44H,14-15H2,1-9H3,(H,36,46)(H,37,45)(H,38,48)(H,39,43)(H,40,50)(H,41,47)(H,42,49)
InChIKeyHRNMZVVUGNGSBC-UHFFFAOYSA-N
XLogP-0.94
TPSA250.23 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 5-0.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]pentanediamide
CID 89117578
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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]amino]-4-(octanoylamino)-5-oxopentanoic acid
CID 42638301
3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
CID 177466770
N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide
CID 163061604
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 46896925
4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
CID 139590682
2-acetamido-N-[1-[(3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 75994732
(2S)-2-acetamido-N-[(2R,5S,8R,11R,12S,15S,18R,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-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]pentanediamide
CID 162911053
N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 162913968
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(CC(C)C)C(=O)NC1C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)OC1C.
What is the InChIKey of 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?
The InChIKey is HRNMZVVUGNGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O10/c1-16(2)14-25(39-22(9)43)33(49)42-28-21(8)52-35(51)27(17(3)4)41-31(47)20(7)37-29(45)18(5)36-30(46)19(6)38-32(48)26(40-34(28)50)15-23-10-12-24(44)13-11-23/h10-13,16-21,25-28,44H,14-15H2,1-9H3,(H,36,46)(H,37,45)(H,38,48)(H,39,43)(H,40,50)(H,41,47)(H,42,49).
What are the key properties of 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?
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 has a molecular weight of 731.85 g/mol, XLogP of -0.94, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162897708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).