(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride

C18H31ClN4O4 — CID 69001032

IUPAC(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(CCCc1ccc(OC[C@@H](O)CO)cc1)[C@@H](CCC)C(N)=O
InChIInChI=1S/C18H30N4O4.ClH/c1-2-4-16(17(19)25)22(18(20)21)10-3-5-13-6-8-15(9-7-13)26-12-14(24)11-23;/h6-9,14,16,23-24H,2-5,10-12H2,1H3,(H2,19,25)(H3,20,21);1H/t14-,16-;/m0./s1
InChIKeyFQHJRSITFPRAMK-DMLYUBSXSA-N
MW402.92 g/mol
LogP0.62
Rot. Bonds12

About (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride

(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride (PubChem CID 69001032) has the molecular formula C18H31ClN4O4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride
PubChem CID69001032
Molecular FormulaC18H31ClN4O4
Molecular Weight402.92 g/mol
Exact Mass402.20
IUPAC Name(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N(CCCc1ccc(OC[C@@H](O)CO)cc1)[C@@H](CCC)C(N)=O
InChIInChI=1S/C18H30N4O4.ClH/c1-2-4-16(17(19)25)22(18(20)21)10-3-5-13-6-8-15(9-7-13)26-12-14(24)11-23;/h6-9,14,16,23-24H,2-5,10-12H2,1H3,(H2,19,25)(H3,20,21);1H/t14-,16-;/m0./s1
InChIKeyFQHJRSITFPRAMK-DMLYUBSXSA-N
XLogP0.62
TPSA145.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
CID 572441
1-[4-(3-hydroxypropyl)phenoxy]-5-methylhexan-2-ol
CID 147897261
1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol
CID 68605102
2-amino-5-(4-hexoxyphenyl)pentan-1-ol;hydrochloride
CID 22618781
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
3-[4-[[4-(2-amino-3-hydroxypropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 145484707
3,5-diamino-6-chloro-N-[3-[3-[4-(2,3-dihydroxypropoxy)phenyl]propyl]-2-propyl-3,4-dihydro-2H-pyrrol-5-yl]pyrazine-2-carboxamide
CID 76788857
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
(2R)-1-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]pentan-2-ol
CID 97182483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride (CID 69001032) is (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride is Cl.[H]/N=C(\N)N(CCCc1ccc(OC[C@@H](O)CO)cc1)[C@@H](CCC)C(N)=O.
What is the InChIKey of (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride?
The InChIKey is FQHJRSITFPRAMK-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H30N4O4.ClH/c1-2-4-16(17(19)25)22(18(20)21)10-3-5-13-6-8-15(9-7-13)26-12-14(24)11-23;/h6-9,14,16,23-24H,2-5,10-12H2,1H3,(H2,19,25)(H3,20,21);1H/t14-,16-;/m0./s1.
What are the key properties of (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride?
(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 69001032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).