2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine

C32H46N8O5 — CID 134152267

IUPAC2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
SMILESCc1cc(O)cc(C)c1C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C32H46N8O5/c1-19-15-22(41)16-20(2)23(19)18-27-31(45)38-25(12-8-14-36-32(34)35)29(43)39-26(17-21-9-4-3-5-10-21)30(44)37-24(28(42)40-27)11-6-7-13-33/h3-5,9-10,15-16,24-27,41H,6-8,11-14,17-18,33H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)(H4,34,35,36)/t24-,25+,26-,27-/m1/s1
InChIKeyRDVGYJZVBMSCFU-HVWQDESWSA-N
MW622.77 g/mol
LogP-0.07
Rot. Bonds12

About 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine

2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine (PubChem CID 134152267) has the molecular formula C32H46N8O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
PubChem CID134152267
Molecular FormulaC32H46N8O5
Molecular Weight622.77 g/mol
Exact Mass622.36
IUPAC Name2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
SMILESCc1cc(O)cc(C)c1C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C32H46N8O5/c1-19-15-22(41)16-20(2)23(19)18-27-31(45)38-25(12-8-14-36-32(34)35)29(43)39-26(17-21-9-4-3-5-10-21)30(44)37-24(28(42)40-27)11-6-7-13-33/h3-5,9-10,15-16,24-27,41H,6-8,11-14,17-18,33H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)(H4,34,35,36)/t24-,25+,26-,27-/m1/s1
InChIKeyRDVGYJZVBMSCFU-HVWQDESWSA-N
XLogP-0.07
TPSA227.05 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide
CID 11528214
2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 160630626
2-[(2R,5S,8S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-15-methylidene-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 143944789
2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10078747
2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 11400426
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044
2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine
CID 66561932
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
2-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 66553332

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine (CID 134152267) is 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine is Cc1cc(O)cc(C)c1C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?
The InChIKey is RDVGYJZVBMSCFU-HVWQDESWSA-N. The full InChI is InChI=1S/C32H46N8O5/c1-19-15-22(41)16-20(2)23(19)18-27-31(45)38-25(12-8-14-36-32(34)35)29(43)39-26(17-21-9-4-3-5-10-21)30(44)37-24(28(42)40-27)11-6-7-13-33/h3-5,9-10,15-16,24-27,41H,6-8,11-14,17-18,33H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)(H4,34,35,36)/t24-,25+,26-,27-/m1/s1.
What are the key properties of 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?
2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine has a molecular weight of 622.77 g/mol, XLogP of -0.07, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5R,8R,11R)-8-(4-aminobutyl)-5-benzyl-11-[(4-hydroxy-2,6-dimethylphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine is sourced from PubChem (CID 134152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).