N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide

C46H46ClN7O12 — CID 85072480

IUPACN-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
SMILESCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)[nH]2)C(C)OC(=O)C(c2cc(O)cc(O)c2)NC(=O)C(c2cc(O)cc(O)c2)NC1=O
InChIInChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)
InChIKeySHHDTFPTYUGWHB-UHFFFAOYSA-N
MW924.36 g/mol
LogP2.21
Rot. Bonds10

About N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide

N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide (PubChem CID 85072480) has the molecular formula C46H46ClN7O12 and a molecular weight of 924.36 g/mol. Its IUPAC name is N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
PubChem CID85072480
Molecular FormulaC46H46ClN7O12
Molecular Weight924.36 g/mol
Exact Mass923.29
IUPAC NameN-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
SMILESCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)[nH]2)C(C)OC(=O)C(c2cc(O)cc(O)c2)NC(=O)C(c2cc(O)cc(O)c2)NC1=O
InChIInChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)
InChIKeySHHDTFPTYUGWHB-UHFFFAOYSA-N
XLogP2.21
TPSA297.61 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.36
LogP ≤ 52.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9-(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide
CID 162990216
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-[(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-[(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
3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
CID 152772144
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
(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-3-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 162670995
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
(2R)-6-amino-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]hexanamide
CID 154980287
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[4-(benzylamino)butyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 135142046
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-9,13-dimethyl-2,5,8,11-tetraoxo-3-pentan-3-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 122436414
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(2-aminoethyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162651471

Frequently Asked Questions

What is the IUPAC name of N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide (CID 85072480) is N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide is CC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(Cl)[nH]2)C(C)OC(=O)C(c2cc(O)cc(O)c2)NC(=O)C(c2cc(O)cc(O)c2)NC1=O.
What is the InChIKey of N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?
The InChIKey is SHHDTFPTYUGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64).
What are the key properties of N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide?
N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 924.36 g/mol, XLogP of 2.21, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 85072480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).