2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine

About 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine

2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine (PubChem CID 71562655) has the molecular formula C38H59N9O6 and a molecular weight of 737.95 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine.

Molecular Properties

Compound Name	2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine
PubChem CID	71562655
Molecular Formula	C38H59N9O6
Molecular Weight	737.95 g/mol
Exact Mass	737.46
IUPAC Name	2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine
SMILES	C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChI	InChI=1S/C38H59N9O6/c1-26-33(49)45-28(17-12-22-42-38(39)40)36(52)46-23-13-18-30(46)34(50)41-21-11-6-4-2-3-5-10-20-32(48)44-29(25-27-15-8-7-9-16-27)37(53)47-24-14-19-31(47)35(51)43-26/h7-9,15-16,26,28-31H,2-6,10-14,17-25H2,1H3,(H,41,50)(H,43,51)(H,44,48)(H,45,49)(H4,39,40,42)/t26-,28-,29-,30-,31-/m0/s1
InChIKey	GZFHDQJCXSMNJI-PZBSVLGOSA-N
XLogP	0.99
TPSA	221.42 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine (CID 71562655) is 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine?

The InChIKey is GZFHDQJCXSMNJI-PZBSVLGOSA-N. The full InChI is InChI=1S/C38H59N9O6/c1-26-33(49)45-28(17-12-22-42-38(39)40)36(52)46-23-13-18-30(46)34(50)41-21-11-6-4-2-3-5-10-20-32(48)44-29(25-27-15-8-7-9-16-27)37(53)47-24-14-19-31(47)35(51)43-26/h7-9,15-16,26,28-31H,2-6,10-14,17-25H2,1H3,(H,41,50)(H,43,51)(H,44,48)(H,45,49)(H4,39,40,42)/t26-,28-,29-,30-,31-/m0/s1.

What are the key properties of 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine?

2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine has a molecular weight of 737.95 g/mol, XLogP of 0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine is sourced from PubChem (CID 71562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).