2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride

C35H53ClN8O10 — CID 160708689

IUPAC2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)N3CCOCC3)ccc12.Cl
InChIInChI=1S/C35H52N8O10.ClH/c1-20(2)16-26(41-32(48)24(6-4-5-11-36)39-34(50)27(19-44)42-35(51)43-12-14-52-15-13-43)33(49)40-25(9-10-29(37)45)31(47)38-22-7-8-23-21(3)17-30(46)53-28(23)18-22;/h7-8,17-18,20,24-27,44H,4-6,9-16,19,36H2,1-3H3,(H2,37,45)(H,38,47)(H,39,50)(H,40,49)(H,41,48)(H,42,51);1H
InChIKeyNIPWQLFPEUECES-UHFFFAOYSA-N
MW781.31 g/mol
LogP-0.24
Rot. Bonds19

About 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride

2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride (PubChem CID 160708689) has the molecular formula C35H53ClN8O10 and a molecular weight of 781.31 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride
PubChem CID160708689
Molecular FormulaC35H53ClN8O10
Molecular Weight781.31 g/mol
Exact Mass780.36
IUPAC Name2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)N3CCOCC3)ccc12.Cl
InChIInChI=1S/C35H52N8O10.ClH/c1-20(2)16-26(41-32(48)24(6-4-5-11-36)39-34(50)27(19-44)42-35(51)43-12-14-52-15-13-43)33(49)40-25(9-10-29(37)45)31(47)38-22-7-8-23-21(3)17-30(46)53-28(23)18-22;/h7-8,17-18,20,24-27,44H,4-6,9-16,19,36H2,1-3H3,(H2,37,45)(H,38,47)(H,39,50)(H,40,49)(H,41,48)(H,42,51);1H
InChIKeyNIPWQLFPEUECES-UHFFFAOYSA-N
XLogP-0.24
TPSA277.52 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride with MolForge

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Related Compounds

(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 175691460
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 175743184
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 175734994
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 21125639
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2R,3R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 125033116
tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 71771478
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 132916904
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 90663056
N-(4-methyl-2-oxochromen-7-yl)-2-morpholin-4-ylpropanamide
CID 171915554
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride?
The IUPAC name of 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride (CID 160708689) is 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride.
What is the SMILES notation for 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride?
The canonical SMILES for 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride is Cc1cc(=O)oc2cc(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)N3CCOCC3)ccc12.Cl.
What is the InChIKey of 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride?
The InChIKey is NIPWQLFPEUECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N8O10.ClH/c1-20(2)16-26(41-32(48)24(6-4-5-11-36)39-34(50)27(19-44)42-35(51)43-12-14-52-15-13-43)33(49)40-25(9-10-29(37)45)31(47)38-22-7-8-23-21(3)17-30(46)53-28(23)18-22;/h7-8,17-18,20,24-27,44H,4-6,9-16,19,36H2,1-3H3,(H2,37,45)(H,38,47)(H,39,50)(H,40,49)(H,41,48)(H,42,51);1H.
What are the key properties of 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride?
2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride has a molecular weight of 781.31 g/mol, XLogP of -0.24, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-[[3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)pentanediamide;hydrochloride is sourced from PubChem (CID 160708689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).