N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide

C24H47N5O2 — CID 155557819

IUPACN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1
InChIInChI=1S/C24H47N5O2/c25-13-7-16-26-14-4-5-15-27-17-8-18-28-24(31)22(19-20-9-2-1-3-10-20)29-23(30)21-11-6-12-21/h20-22,26-27H,1-19,25H2,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyFOBOXOHWDKQRAH-QFIPXVFZSA-N
MW437.67 g/mol
LogP2.06
Rot. Bonds17

About N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide (PubChem CID 155557819) has the molecular formula C24H47N5O2 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide
PubChem CID155557819
Molecular FormulaC24H47N5O2
Molecular Weight437.67 g/mol
Exact Mass437.37
IUPAC NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1
InChIInChI=1S/C24H47N5O2/c25-13-7-16-26-14-4-5-15-27-17-8-18-28-24(31)22(19-20-9-2-1-3-10-20)29-23(30)21-11-6-12-21/h20-22,26-27H,1-19,25H2,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyFOBOXOHWDKQRAH-QFIPXVFZSA-N
XLogP2.06
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide (CID 155557819) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide is NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide?
The InChIKey is FOBOXOHWDKQRAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H47N5O2/c25-13-7-16-26-14-4-5-15-27-17-8-18-28-24(31)22(19-20-9-2-1-3-10-20)29-23(30)21-11-6-12-21/h20-22,26-27H,1-19,25H2,(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide has a molecular weight of 437.67 g/mol, XLogP of 2.06, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 155557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).