2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine

C22H42N6O3 — CID 71585984

IUPAC2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine
SMILESCCC1(CC)NC(=O)CCCCCCCN(C(C)=O)C[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C22H42N6O3/c1-4-22(5-2)20(31)26-18(12-11-14-25-21(23)24)16-28(17(3)29)15-10-8-6-7-9-13-19(30)27-22/h18H,4-16H2,1-3H3,(H,26,31)(H,27,30)(H4,23,24,25)/t18-/m0/s1
InChIKeyFAPRAYOGKNJDJW-SFHVURJKSA-N
MW438.62 g/mol
LogP1.40
Rot. Bonds6

About 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine

2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine (PubChem CID 71585984) has the molecular formula C22H42N6O3 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine
PubChem CID71585984
Molecular FormulaC22H42N6O3
Molecular Weight438.62 g/mol
Exact Mass438.33
IUPAC Name2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine
SMILESCCC1(CC)NC(=O)CCCCCCCN(C(C)=O)C[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C22H42N6O3/c1-4-22(5-2)20(31)26-18(12-11-14-25-21(23)24)16-28(17(3)29)15-10-8-6-7-9-13-19(30)27-22/h18H,4-16H2,1-3H3,(H,26,31)(H,27,30)(H4,23,24,25)/t18-/m0/s1
InChIKeyFAPRAYOGKNJDJW-SFHVURJKSA-N
XLogP1.40
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine (CID 71585984) is 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine is CCC1(CC)NC(=O)CCCCCCCN(C(C)=O)C[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine?
The InChIKey is FAPRAYOGKNJDJW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H42N6O3/c1-4-22(5-2)20(31)26-18(12-11-14-25-21(23)24)16-28(17(3)29)15-10-8-6-7-9-13-19(30)27-22/h18H,4-16H2,1-3H3,(H,26,31)(H,27,30)(H4,23,24,25)/t18-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine?
2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-acetyl-6,6-diethyl-5,8-dioxo-1,4,7-triazacyclopentadec-3-yl]propyl]guanidine is sourced from PubChem (CID 71585984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).