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

C26H45N5O2 — CID 155523848

IUPACN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIInChI=1S/C26H45N5O2/c27-15-9-18-28-16-7-8-17-29-19-10-20-30-26(33)24(21-22-11-3-1-4-12-22)31-25(32)23-13-5-2-6-14-23/h2,5-6,13-14,22,24,28-29H,1,3-4,7-12,15-21,27H2,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyNBNDFLJNAYAZMD-DEOSSOPVSA-N
MW459.68 g/mol
LogP2.57
Rot. Bonds17

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

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide (PubChem CID 155523848) has the molecular formula C26H45N5O2 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
PubChem CID155523848
Molecular FormulaC26H45N5O2
Molecular Weight459.68 g/mol
Exact Mass459.36
IUPAC NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIInChI=1S/C26H45N5O2/c27-15-9-18-28-16-7-8-17-29-19-10-20-30-26(33)24(21-22-11-3-1-4-12-22)31-25(32)23-13-5-2-6-14-23/h2,5-6,13-14,22,24,28-29H,1,3-4,7-12,15-21,27H2,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKeyNBNDFLJNAYAZMD-DEOSSOPVSA-N
XLogP2.57
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 52.57
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]benzamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide (CID 155523848) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide is NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
The InChIKey is NBNDFLJNAYAZMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H45N5O2/c27-15-9-18-28-16-7-8-17-29-19-10-20-30-26(33)24(21-22-11-3-1-4-12-22)31-25(32)23-13-5-2-6-14-23/h2,5-6,13-14,22,24,28-29H,1,3-4,7-12,15-21,27H2,(H,30,33)(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide has a molecular weight of 459.68 g/mol, XLogP of 2.57, 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]benzamide is sourced from PubChem (CID 155523848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).