(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide

C27H45N9O3 — CID 10650183

IUPAC(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide
SMILESCOc1cc(NC(C)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)c2ncccc2c1
InChIInChI=1S/C27H45N9O3/c1-18(35-23-17-20(39-2)16-19-9-6-13-32-24(19)23)8-5-14-33-26(38)22(11-7-15-34-27(30)31)36-25(37)21(29)10-3-4-12-28/h6,9,13,16-18,21-22,35H,3-5,7-8,10-12,14-15,28-29H2,1-2H3,(H,33,38)(H,36,37)(H4,30,31,34)/t18?,21-,22-/m0/s1
InChIKeySRGZPMCOHOHURN-VRJTXETASA-N
MW543.72 g/mol
LogP0.93
Rot. Bonds18

About (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide (PubChem CID 10650183) has the molecular formula C27H45N9O3 and a molecular weight of 543.72 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide
PubChem CID10650183
Molecular FormulaC27H45N9O3
Molecular Weight543.72 g/mol
Exact Mass543.36
IUPAC Name(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide
SMILESCOc1cc(NC(C)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)c2ncccc2c1
InChIInChI=1S/C27H45N9O3/c1-18(35-23-17-20(39-2)16-19-9-6-13-32-24(19)23)8-5-14-33-26(38)22(11-7-15-34-27(30)31)36-25(37)21(29)10-3-4-12-28/h6,9,13,16-18,21-22,35H,3-5,7-8,10-12,14-15,28-29H2,1-2H3,(H,33,38)(H,36,37)(H4,30,31,34)/t18?,21-,22-/m0/s1
InChIKeySRGZPMCOHOHURN-VRJTXETASA-N
XLogP0.93
TPSA208.79 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
CID 10100694
(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 70687680
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 71593216
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 71594787
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
CID 5160911
2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 504257

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide (CID 10650183) is (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide is COc1cc(NC(C)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)c2ncccc2c1.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide?
The InChIKey is SRGZPMCOHOHURN-VRJTXETASA-N. The full InChI is InChI=1S/C27H45N9O3/c1-18(35-23-17-20(39-2)16-19-9-6-13-32-24(19)23)8-5-14-33-26(38)22(11-7-15-34-27(30)31)36-25(37)21(29)10-3-4-12-28/h6,9,13,16-18,21-22,35H,3-5,7-8,10-12,14-15,28-29H2,1-2H3,(H,33,38)(H,36,37)(H4,30,31,34)/t18?,21-,22-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide has a molecular weight of 543.72 g/mol, XLogP of 0.93, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 10650183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).