2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

C49H57N9O6 — CID 24882354

IUPAC2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN(Cc2ccccc2)Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIInChI=1S/C49H57N9O6/c50-49(51)52-25-9-17-40-47(63)57-42(29-36-19-22-37-15-7-8-16-38(37)27-36)45(61)53-30-44(60)54-43(28-33-20-23-39(59)24-21-33)48(64)56-41(46(62)55-40)18-10-26-58(31-34-11-3-1-4-12-34)32-35-13-5-2-6-14-35/h1-8,11-16,19-24,27,40-43,59H,9-10,17-18,25-26,28-32H2,(H,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H4,50,51,52)/t40-,41-,42-,43+/m0/s1
InChIKeyGGHULVJCCVNUEA-VEGQPAGDSA-N
MW868.05 g/mol
LogP2.94
Rot. Bonds16

About 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 24882354) has the molecular formula C49H57N9O6 and a molecular weight of 868.05 g/mol. Its IUPAC name is 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
PubChem CID24882354
Molecular FormulaC49H57N9O6
Molecular Weight868.05 g/mol
Exact Mass867.44
IUPAC Name2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN(Cc2ccccc2)Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIInChI=1S/C49H57N9O6/c50-49(51)52-25-9-17-40-47(63)57-42(29-36-19-22-37-15-7-8-16-38(37)27-36)45(61)53-30-44(60)54-43(28-33-20-23-39(59)24-21-33)48(64)56-41(46(62)55-40)18-10-26-58(31-34-11-3-1-4-12-34)32-35-13-5-2-6-14-35/h1-8,11-16,19-24,27,40-43,59H,9-10,17-18,25-26,28-32H2,(H,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H4,50,51,52)/t40-,41-,42-,43+/m0/s1
InChIKeyGGHULVJCCVNUEA-VEGQPAGDSA-N
XLogP2.94
TPSA233.37 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.05
LogP ≤ 52.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 24882354) is 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN(Cc2ccccc2)Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?
The InChIKey is GGHULVJCCVNUEA-VEGQPAGDSA-N. The full InChI is InChI=1S/C49H57N9O6/c50-49(51)52-25-9-17-40-47(63)57-42(29-36-19-22-37-15-7-8-16-38(37)27-36)45(61)53-30-44(60)54-43(28-33-20-23-39(59)24-21-33)48(64)56-41(46(62)55-40)18-10-26-58(31-34-11-3-1-4-12-34)32-35-13-5-2-6-14-35/h1-8,11-16,19-24,27,40-43,59H,9-10,17-18,25-26,28-32H2,(H,53,61)(H,54,60)(H,55,62)(H,56,64)(H,57,63)(H4,50,51,52)/t40-,41-,42-,43+/m0/s1.
What are the key properties of 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?
2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 868.05 g/mol, XLogP of 2.94, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,11R,14S)-14-[3-(dibenzylamino)propyl]-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 24882354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).