5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide

C21H31FN6O2 — CID 58422035

IUPAC5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide
SMILESCCNC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccc(F)cc12)C(=O)CC
InChIInChI=1S/C21H31FN6O2/c1-3-19(29)18(10-13-12-27-16-8-7-14(22)11-15(13)16)28-20(30)17(25-4-2)6-5-9-26-21(23)24/h7-8,11-12,17-18,25,27H,3-6,9-10H2,1-2H3,(H,28,30)(H4,23,24,26)
InChIKeyFXGWWNFHAIARGP-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.35
Rot. Bonds12

About 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide

5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide (PubChem CID 58422035) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide
PubChem CID58422035
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide
SMILESCCNC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccc(F)cc12)C(=O)CC
InChIInChI=1S/C21H31FN6O2/c1-3-19(29)18(10-13-12-27-16-8-7-14(22)11-15(13)16)28-20(30)17(25-4-2)6-5-9-26-21(23)24/h7-8,11-12,17-18,25,27H,3-6,9-10H2,1-2H3,(H,28,30)(H4,23,24,26)
InChIKeyFXGWWNFHAIARGP-UHFFFAOYSA-N
XLogP1.35
TPSA138.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide
CID 159797953
(2R)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide
CID 159797954
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10164777
methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
CID 58003116
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]decanamide
CID 162657038
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
CID 162657133
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
CID 162664770
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
CID 162652666
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
CID 162644074
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 24994588
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22650925
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 42613616

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide?
The IUPAC name of 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide (CID 58422035) is 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide is CCNC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccc(F)cc12)C(=O)CC.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide?
The InChIKey is FXGWWNFHAIARGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-3-19(29)18(10-13-12-27-16-8-7-14(22)11-15(13)16)28-20(30)17(25-4-2)6-5-9-26-21(23)24/h7-8,11-12,17-18,25,27H,3-6,9-10H2,1-2H3,(H,28,30)(H4,23,24,26).
What are the key properties of 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide?
5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide has a molecular weight of 418.52 g/mol, XLogP of 1.35, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(ethylamino)-N-[1-(5-fluoro-1H-indol-3-yl)-3-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 58422035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).