methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate

C32H39N8O4+ — CID 100961413

IUPACmethyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NCC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1
InChIInChI=1S/C32H38N8O4/c1-40-28-17-22(34)9-11-25(28)24-10-8-21(33)16-26(24)29(40)19-5-3-6-20(15-19)30(42)37-14-12-23(41)18-39-27(31(43)44-2)7-4-13-38-32(35)36/h3,5-6,8-11,15-17,27,34,39H,4,7,12-14,18,33H2,1-2H3,(H5,35,36,37,38,42)/p+1
InChIKeyTUWFDMNQWKZJQP-UHFFFAOYSA-O
MW599.72 g/mol
LogP1.52
Rot. Bonds13

About methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate

methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate (PubChem CID 100961413) has the molecular formula C32H39N8O4+ and a molecular weight of 599.72 g/mol. Its IUPAC name is methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate
PubChem CID100961413
Molecular FormulaC32H39N8O4+
Molecular Weight599.72 g/mol
Exact Mass599.31
IUPAC Namemethyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NCC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1
InChIInChI=1S/C32H38N8O4/c1-40-28-17-22(34)9-11-25(28)24-10-8-21(33)16-26(24)29(40)19-5-3-6-20(15-19)30(42)37-14-12-23(41)18-39-27(31(43)44-2)7-4-13-38-32(35)36/h3,5-6,8-11,15-17,27,34,39H,4,7,12-14,18,33H2,1-2H3,(H5,35,36,37,38,42)/p+1
InChIKeyTUWFDMNQWKZJQP-UHFFFAOYSA-O
XLogP1.52
TPSA204.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[3-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propanoylamino]pentanoate
CID 10841580
2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
CID 140538194
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 (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
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
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
CID 10281988
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate?
The IUPAC name of methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate (CID 100961413) is methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate.
What is the SMILES notation for methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate?
The canonical SMILES for methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate is COC(=O)C(CCCN=C(N)N)NCC(=O)CCNC(=O)c1cccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)c1.
What is the InChIKey of methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate?
The InChIKey is TUWFDMNQWKZJQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N8O4/c1-40-28-17-22(34)9-11-25(28)24-10-8-21(33)16-26(24)29(40)19-5-3-6-20(15-19)30(42)37-14-12-23(41)18-39-27(31(43)44-2)7-4-13-38-32(35)36/h3,5-6,8-11,15-17,27,34,39H,4,7,12-14,18,33H2,1-2H3,(H5,35,36,37,38,42)/p+1.
What are the key properties of methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate?
methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate has a molecular weight of 599.72 g/mol, XLogP of 1.52, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diaminomethylideneamino)-2-[[4-[[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]-2-oxobutyl]amino]pentanoate is sourced from PubChem (CID 100961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).