[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)

C20H31N4O2Rb — CID 171639673

IUPAC[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)
SMILESC=CCCCCNC(=O)[C@H](N)CCCCNC(=O)c1ccc(C[NH-])cc1.[Rb+]
InChIInChI=1S/C20H31N4O2.Rb/c1-2-3-4-6-13-24-20(26)18(22)8-5-7-14-23-19(25)17-11-9-16(15-21)10-12-17;/h2,9-12,18,21H,1,3-8,13-15,22H2,(H,23,25)(H,24,26);/q-1;+1/t18-;/m1./s1
InChIKeyLAJZHCZXPAEPGW-GMUIIQOCSA-N
MW444.96 g/mol
LogP-0.06
Rot. Bonds13

About [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)

[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) (PubChem CID 171639673) has the molecular formula C20H31N4O2Rb and a molecular weight of 444.96 g/mol. Its IUPAC name is [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+).

Molecular Properties

Compound Name[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)
PubChem CID171639673
Molecular FormulaC20H31N4O2Rb
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)
SMILESC=CCCCCNC(=O)[C@H](N)CCCCNC(=O)c1ccc(C[NH-])cc1.[Rb+]
InChIInChI=1S/C20H31N4O2.Rb/c1-2-3-4-6-13-24-20(26)18(22)8-5-7-14-23-19(25)17-11-9-16(15-21)10-12-17;/h2,9-12,18,21H,1,3-8,13-15,22H2,(H,23,25)(H,24,26);/q-1;+1/t18-;/m1./s1
InChIKeyLAJZHCZXPAEPGW-GMUIIQOCSA-N
XLogP-0.06
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) with MolForge

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Related Compounds

2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
CID 10251523
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
CID 23400721
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757894
4-[[4-(4-methylpentylcarbamoyl)benzoyl]amino]butylazanide;rubidium(1+)
CID 171640058
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10091120
N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
CID 119299531
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
N-(5-amino-6-oxoheptyl)-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide
CID 118351632
4-(butylcarbamoylamino)-N-[(6S)-6,10-diamino-5-oxodecyl]benzamide
CID 70827674
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
CID 11741296

Frequently Asked Questions

What is the IUPAC name of [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)?
The IUPAC name of [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) (CID 171639673) is [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+).
What is the SMILES notation for [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)?
The canonical SMILES for [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) is C=CCCCCNC(=O)[C@H](N)CCCCNC(=O)c1ccc(C[NH-])cc1.[Rb+].
What is the InChIKey of [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)?
The InChIKey is LAJZHCZXPAEPGW-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H31N4O2.Rb/c1-2-3-4-6-13-24-20(26)18(22)8-5-7-14-23-19(25)17-11-9-16(15-21)10-12-17;/h2,9-12,18,21H,1,3-8,13-15,22H2,(H,23,25)(H,24,26);/q-1;+1/t18-;/m1./s1.
What are the key properties of [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)?
[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) has a molecular weight of 444.96 g/mol, XLogP of -0.06, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+) is sourced from PubChem (CID 171639673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).