2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine

C35H48N8O6 — CID 53355385

IUPAC2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](O)CCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C35H48N8O6/c1-3-20(2)28-31(46)39-24(10-6-15-38-35(36)37)30(45)40-25(19-21-12-13-22-8-4-5-9-23(22)18-21)33(48)42-16-7-11-26(42)34(49)43-17-14-27(44)29(43)32(47)41-28/h4-5,8-9,12-13,18,20,24-29,44H,3,6-7,10-11,14-17,19H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H4,36,37,38)/t20-,24+,25-,26+,27-,28-,29+/m0/s1
InChIKeySKRHRUYCURYYAF-WNRASJDTSA-N
MW676.82 g/mol
LogP-0.10
Rot. Bonds8

About 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine

2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine (PubChem CID 53355385) has the molecular formula C35H48N8O6 and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine
PubChem CID53355385
Molecular FormulaC35H48N8O6
Molecular Weight676.82 g/mol
Exact Mass676.37
IUPAC Name2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](O)CCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C35H48N8O6/c1-3-20(2)28-31(46)39-24(10-6-15-38-35(36)37)30(45)40-25(19-21-12-13-22-8-4-5-9-23(22)18-21)33(48)42-16-7-11-26(42)34(49)43-17-14-27(44)29(43)32(47)41-28/h4-5,8-9,12-13,18,20,24-29,44H,3,6-7,10-11,14-17,19H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H4,36,37,38)/t20-,24+,25-,26+,27-,28-,29+/m0/s1
InChIKeySKRHRUYCURYYAF-WNRASJDTSA-N
XLogP-0.10
TPSA212.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
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'}

Analyze 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine (CID 53355385) is 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](O)CCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine?
The InChIKey is SKRHRUYCURYYAF-WNRASJDTSA-N. The full InChI is InChI=1S/C35H48N8O6/c1-3-20(2)28-31(46)39-24(10-6-15-38-35(36)37)30(45)40-25(19-21-12-13-22-8-4-5-9-23(22)18-21)33(48)42-16-7-11-26(42)34(49)43-17-14-27(44)29(43)32(47)41-28/h4-5,8-9,12-13,18,20,24-29,44H,3,6-7,10-11,14-17,19H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H4,36,37,38)/t20-,24+,25-,26+,27-,28-,29+/m0/s1.
What are the key properties of 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine?
2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine has a molecular weight of 676.82 g/mol, XLogP of -0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine is sourced from PubChem (CID 53355385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).