(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C52H74N10O14 — CID 165359753

IUPAC(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CCC(C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C52H74N10O14/c1-29(24-30(2)42(76-6)26-33-12-8-7-9-13-33)15-20-36-31(3)45(67)59-38(50(72)73)21-22-44(66)62(5)41(28-63)49(71)56-32(4)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)14-10-11-23-55-52(53)54/h7-9,12-13,15-20,24,30-32,36-42,63-64H,10-11,14,21-23,25-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,29-24+/t30-,31-,32+,36?,37-,38?,39-,40+,41-,42-/m0/s1
InChIKeyWNQSOLDTHYPGPX-SABCHTTDSA-N
MW1063.22 g/mol
LogP-0.49
Rot. Bonds17

About (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 165359753) has the molecular formula C52H74N10O14 and a molecular weight of 1063.22 g/mol. Its IUPAC name is (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
PubChem CID165359753
Molecular FormulaC52H74N10O14
Molecular Weight1063.22 g/mol
Exact Mass1062.54
IUPAC Name(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CCC(C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C52H74N10O14/c1-29(24-30(2)42(76-6)26-33-12-8-7-9-13-33)15-20-36-31(3)45(67)59-38(50(72)73)21-22-44(66)62(5)41(28-63)49(71)56-32(4)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)14-10-11-23-55-52(53)54/h7-9,12-13,15-20,24,30-32,36-42,63-64H,10-11,14,21-23,25-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,29-24+/t30-,31-,32+,36?,37-,38?,39-,40+,41-,42-/m0/s1
InChIKeyWNQSOLDTHYPGPX-SABCHTTDSA-N
XLogP-0.49
TPSA383.60 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid with MolForge

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Related Compounds

(2S,5R,11R,19S)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 165359810
8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 163158955
(5R,8S,11R,12S,15S,19S)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 165359797
(5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 146683815
(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 165359808
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 146683866
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 56928147
(5S,8S,11S,12R,15R,18R,19R,22S)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 162914992
(5R,6S,9S,12S,13S,16R)-9-[4-(diaminomethylideneamino)butyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
CID 164512344
15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-8-(3-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 85166252
(5R,8S,12S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 177397854
(5R,8S,11R,12S,15S,18R,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
CID 125462793

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The IUPAC name of (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 165359753) is (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.
What is the SMILES notation for (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The canonical SMILES for (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/C1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CCC(C(=O)O)NC(=O)[C@H]1C.
What is the InChIKey of (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The InChIKey is WNQSOLDTHYPGPX-SABCHTTDSA-N. The full InChI is InChI=1S/C52H74N10O14/c1-29(24-30(2)42(76-6)26-33-12-8-7-9-13-33)15-20-36-31(3)45(67)59-38(50(72)73)21-22-44(66)62(5)41(28-63)49(71)56-32(4)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)14-10-11-23-55-52(53)54/h7-9,12-13,15-20,24,30-32,36-42,63-64H,10-11,14,21-23,25-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,29-24+/t30-,31-,32+,36?,37-,38?,39-,40+,41-,42-/m0/s1.
What are the key properties of (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
(2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 1063.22 g/mol, XLogP of -0.49, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,11R,15S,19S)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 165359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).