2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine

C40H68N10O6 — CID 71562905

IUPAC2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H68N10O6/c41-28-16-8-3-1-2-4-9-22-44-34(52)31-18-11-24-49(31)36(54)29(17-10-23-45-39(42)43)47-38(56)40(20-13-21-40)48-35(53)32-19-12-25-50(32)37(55)30(46-33(28)51)26-27-14-6-5-7-15-27/h27-32H,1-26,41H2,(H,44,52)(H,46,51)(H,47,56)(H,48,53)(H4,42,43,45)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyOZTHMHANIFLDRK-XDIGFQIYSA-N
MW785.05 g/mol
LogP1.19
Rot. Bonds6

About 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine

2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine (PubChem CID 71562905) has the molecular formula C40H68N10O6 and a molecular weight of 785.05 g/mol. Its IUPAC name is 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine
PubChem CID71562905
Molecular FormulaC40H68N10O6
Molecular Weight785.05 g/mol
Exact Mass784.53
IUPAC Name2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H68N10O6/c41-28-16-8-3-1-2-4-9-22-44-34(52)31-18-11-24-49(31)36(54)29(17-10-23-45-39(42)43)47-38(56)40(20-13-21-40)48-35(53)32-19-12-25-50(32)37(55)30(46-33(28)51)26-27-14-6-5-7-15-27/h27-32H,1-26,41H2,(H,44,52)(H,46,51)(H,47,56)(H,48,53)(H4,42,43,45)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyOZTHMHANIFLDRK-XDIGFQIYSA-N
XLogP1.19
TPSA247.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 51.19
H-Bond Donors ≤ 57
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'}

Analyze 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine (CID 71562905) is 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine?
The InChIKey is OZTHMHANIFLDRK-XDIGFQIYSA-N. The full InChI is InChI=1S/C40H68N10O6/c41-28-16-8-3-1-2-4-9-22-44-34(52)31-18-11-24-49(31)36(54)29(17-10-23-45-39(42)43)47-38(56)40(20-13-21-40)48-35(53)32-19-12-25-50(32)37(55)30(46-33(28)51)26-27-14-6-5-7-15-27/h27-32H,1-26,41H2,(H,44,52)(H,46,51)(H,47,56)(H,48,53)(H4,42,43,45)/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine?
2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine has a molecular weight of 785.05 g/mol, XLogP of 1.19, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,9S,15S,18S,29S)-18-amino-15-(cyclohexylmethyl)-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontane-6,1'-cyclobutane]-3-yl]propyl]guanidine is sourced from PubChem (CID 71562905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).