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

C25H49N5O2 — CID 155529699

IUPACN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1
InChIInChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyHCVVQYDWEUQYOH-QHCPKHFHSA-N
MW451.70 g/mol
LogP2.45
Rot. Bonds17

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

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide (PubChem CID 155529699) has the molecular formula C25H49N5O2 and a molecular weight of 451.70 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
PubChem CID155529699
Molecular FormulaC25H49N5O2
Molecular Weight451.70 g/mol
Exact Mass451.39
IUPAC NameN-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
SMILESNCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1
InChIInChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyHCVVQYDWEUQYOH-QHCPKHFHSA-N
XLogP2.45
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 52.45
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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Related Compounds

Cyclohexanecarboxamide, N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-
CID 11543222
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-cyclohexylpropanamide
CID 155514108
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cycloheptanecarboxamide
CID 155516492
N-[1-({2-[butyl(methyl)amino]ethyl}amino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexanecarboxamide
CID 16187659
N-[(3S)-2-oxoazepan-3-yl]-4-pentylcyclohexane-1-carboxamide
CID 11544064
7-cyclohexyl-N-[(3S)-2-oxoazetidin-3-yl]heptanamide
CID 86274239
Proline scaffold, 34
CID 42618131
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexylpropanamide
CID 9798760
(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide
CID 11744611
(2S)-2-[[(2S)-2-[(3R)-3-(3-cyclohexylpropylamino)-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44306586
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(3-cyclohexylpropylamino)-2-methylpentanamide
CID 44306672

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide (CID 155529699) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide is NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1.
What is the InChIKey of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
The InChIKey is HCVVQYDWEUQYOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide?
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide has a molecular weight of 451.70 g/mol, XLogP of 2.45, 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]cyclopentanecarboxamide is sourced from PubChem (CID 155529699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).