N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide

C43H55ClN8O12 — CID 24945392

IUPACN-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C(C)NC(=O)c2cccn2Cl)C(C)OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(c2ccc(O)cc2)NC1=O
InChIInChI=1S/C43H55ClN8O12/c1-7-22(2)32-39(59)50-35(27-15-17-28(55)18-16-27)42(62)51(6)31(20-26-12-9-8-10-13-26)38(58)48-33(24(4)54)40(60)46-29(21-53)43(63)64-25(5)34(41(61)47-32)49-36(56)23(3)45-37(57)30-14-11-19-52(30)44/h8-19,22-25,29,31-35,53-55H,7,20-21H2,1-6H3,(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,49,56)(H,50,59)
InChIKeyDJGITYBMDDWQQI-UHFFFAOYSA-N
MW911.41 g/mol
LogP-0.46
Rot. Bonds11

About N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide

N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide (PubChem CID 24945392) has the molecular formula C43H55ClN8O12 and a molecular weight of 911.41 g/mol. Its IUPAC name is N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide
PubChem CID24945392
Molecular FormulaC43H55ClN8O12
Molecular Weight911.41 g/mol
Exact Mass910.36
IUPAC NameN-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C(C)NC(=O)c2cccn2Cl)C(C)OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(c2ccc(O)cc2)NC1=O
InChIInChI=1S/C43H55ClN8O12/c1-7-22(2)32-39(59)50-35(27-15-17-28(55)18-16-27)42(62)51(6)31(20-26-12-9-8-10-13-26)38(58)48-33(24(4)54)40(60)46-29(21-53)43(63)64-25(5)34(41(61)47-32)49-36(56)23(3)45-37(57)30-14-11-19-52(30)44/h8-19,22-25,29,31-35,53-55H,7,20-21H2,1-6H3,(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,49,56)(H,50,59)
InChIKeyDJGITYBMDDWQQI-UHFFFAOYSA-N
XLogP-0.46
TPSA286.83 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide with MolForge

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Related Compounds

[(2S)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,15-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] dihydrogen phosphate
CID 10534025
[(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate
CID 163006679
(2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-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]-2,3-dihydroxypropanamide
CID 155802323
(2R,3R)-N-[(7R,8S,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
CID 126722948
N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 85099040
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(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]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
CID 50923928
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
CID 162855539
(2R,3R)-N-[(1S,7R,8S,9Z,17S,20S,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
CID 23305278
(2R,3R)-N-[(1R,7S,8S,9E,17R,20R,21S,29S,32R)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
CID 163050620
(2R,3R)-N-[(1S,7R,8S,9E,17S,20R,21S,24S,29S,32S)-29-benzyl-24-[(2S)-butan-2-yl]-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxospiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
CID 163050626
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
(2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 139583871

Frequently Asked Questions

What is the IUPAC name of N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide?
The IUPAC name of N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide (CID 24945392) is N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide.
What is the SMILES notation for N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide?
The canonical SMILES for N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide is CCC(C)C1NC(=O)C(NC(=O)C(C)NC(=O)c2cccn2Cl)C(C)OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(c2ccc(O)cc2)NC1=O.
What is the InChIKey of N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide?
The InChIKey is DJGITYBMDDWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55ClN8O12/c1-7-22(2)32-39(59)50-35(27-15-17-28(55)18-16-27)42(62)51(6)31(20-26-12-9-8-10-13-26)38(58)48-33(24(4)54)40(60)46-29(21-53)43(63)64-25(5)34(41(61)47-32)49-36(56)23(3)45-37(57)30-14-11-19-52(30)44/h8-19,22-25,29,31-35,53-55H,7,20-21H2,1-6H3,(H,45,57)(H,46,60)(H,47,61)(H,48,58)(H,49,56)(H,50,59).
What are the key properties of N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide?
N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide has a molecular weight of 911.41 g/mol, XLogP of -0.46, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[9-benzyl-15-butan-2-yl-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12-(4-hydroxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxopropan-2-yl]-1-chloropyrrole-2-carboxamide is sourced from PubChem (CID 24945392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).