2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine

C33H39N7O4 — CID 90665793

IUPAC2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H39N7O4/c34-33(35)36-17-7-15-25-32(44)40-18-8-16-28(40)31(43)39-26(24-14-6-12-22-11-4-5-13-23(22)24)20-29(41)37-27(30(42)38-25)19-21-9-2-1-3-10-21/h1-6,9-14,25-28H,7-8,15-20H2,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t25-,26-,27-,28-/m0/s1
InChIKeyRXHGGONPLCYJAD-LJWNLINESA-N
MW597.72 g/mol
LogP1.66
Rot. Bonds7

About 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine

2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine (PubChem CID 90665793) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine
PubChem CID90665793
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H39N7O4/c34-33(35)36-17-7-15-25-32(44)40-18-8-16-28(40)31(43)39-26(24-14-6-12-22-11-4-5-13-23(22)24)20-29(41)37-27(30(42)38-25)19-21-9-2-1-3-10-21/h1-6,9-14,25-28H,7-8,15-20H2,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t25-,26-,27-,28-/m0/s1
InChIKeyRXHGGONPLCYJAD-LJWNLINESA-N
XLogP1.66
TPSA172.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine (CID 90665793) is 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine?
The InChIKey is RXHGGONPLCYJAD-LJWNLINESA-N. The full InChI is InChI=1S/C33H39N7O4/c34-33(35)36-17-7-15-25-32(44)40-18-8-16-28(40)31(43)39-26(24-14-6-12-22-11-4-5-13-23(22)24)20-29(41)37-27(30(42)38-25)19-21-9-2-1-3-10-21/h1-6,9-14,25-28H,7-8,15-20H2,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t25-,26-,27-,28-/m0/s1.
What are the key properties of 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine?
2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine has a molecular weight of 597.72 g/mol, XLogP of 1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,6S,10S,13S)-6-benzyl-10-naphthalen-1-yl-2,5,8,12-tetraoxo-1,4,7,11-tetrazabicyclo[11.3.0]hexadecan-3-yl]propyl]guanidine is sourced from PubChem (CID 90665793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).