methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate

C31H37N8O4+ — CID 10841580

IUPACmethyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1
InChIInChI=1S/C31H36N8O4/c1-39-26-17-21(33)9-11-23(26)22-10-8-20(32)16-24(22)28(39)18-5-3-6-19(15-18)29(41)36-14-12-27(40)38-25(30(42)43-2)7-4-13-37-31(34)35/h3,5-6,8-11,15-17,25,33H,4,7,12-14,32H2,1-2H3,(H6,34,35,36,37,38,40,41)/p+1
InChIKeyOOVXSMPJUZAOPD-UHFFFAOYSA-O
MW585.69 g/mol
LogP1.48
Rot. Bonds11

About methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate

methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate (PubChem CID 10841580) has the molecular formula C31H37N8O4+ and a molecular weight of 585.69 g/mol. Its IUPAC name is methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate
PubChem CID10841580
Molecular FormulaC31H37N8O4+
Molecular Weight585.69 g/mol
Exact Mass585.29
IUPAC Namemethyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1
InChIInChI=1S/C31H36N8O4/c1-39-26-17-21(33)9-11-23(26)22-10-8-20(32)16-24(22)28(39)18-5-3-6-19(15-18)29(41)36-14-12-27(40)38-25(30(42)43-2)7-4-13-37-31(34)35/h3,5-6,8-11,15-17,25,33H,4,7,12-14,32H2,1-2H3,(H6,34,35,36,37,38,40,41)/p+1
InChIKeyOOVXSMPJUZAOPD-UHFFFAOYSA-O
XLogP1.48
TPSA204.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate
CID 100961413
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide
CID 54612239
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
N-[6-[[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3-pyridin-4-ylbenzamide
CID 46882134
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
CID 51064933
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
CID 10281988
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
CID 155512024
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate?
The IUPAC name of methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate (CID 10841580) is methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate.
What is the SMILES notation for methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate?
The canonical SMILES for methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate is COC(=O)C(CCCN=C(N)N)NC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1.
What is the InChIKey of methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate?
The InChIKey is OOVXSMPJUZAOPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N8O4/c1-39-26-17-21(33)9-11-23(26)22-10-8-20(32)16-24(22)28(39)18-5-3-6-19(15-18)29(41)36-14-12-27(40)38-25(30(42)43-2)7-4-13-37-31(34)35/h3,5-6,8-11,15-17,25,33H,4,7,12-14,32H2,1-2H3,(H6,34,35,36,37,38,40,41)/p+1.
What are the key properties of methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate?
methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate has a molecular weight of 585.69 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diaminomethylideneamino)-2-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate is sourced from PubChem (CID 10841580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).