(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide

C20H29BrN6O4 — CID 66742500

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C20H29BrN6O4/c1-14(2)11-13-23-19(29)17(8-5-12-24-20(22)26-27(30)31)25-18(28)10-9-15-6-3-4-7-16(15)21/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3,(H,23,29)(H,25,28)(H3,22,24,26)/b10-9+/t17-/m0/s1
InChIKeyKKTIDDYXNSHORW-FVNWOWOISA-N
MW497.39 g/mol
LogP1.99
Rot. Bonds12

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide (PubChem CID 66742500) has the molecular formula C20H29BrN6O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
PubChem CID66742500
Molecular FormulaC20H29BrN6O4
Molecular Weight497.39 g/mol
Exact Mass496.14
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
SMILESCC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C20H29BrN6O4/c1-14(2)11-13-23-19(29)17(8-5-12-24-20(22)26-27(30)31)25-18(28)10-9-15-6-3-4-7-16(15)21/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3,(H,23,29)(H,25,28)(H3,22,24,26)/b10-9+/t17-/m0/s1
InChIKeyKKTIDDYXNSHORW-FVNWOWOISA-N
XLogP1.99
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742501
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 66741774
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66741913
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide (CID 66742500) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide is CC(C)CCNC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?
The InChIKey is KKTIDDYXNSHORW-FVNWOWOISA-N. The full InChI is InChI=1S/C20H29BrN6O4/c1-14(2)11-13-23-19(29)17(8-5-12-24-20(22)26-27(30)31)25-18(28)10-9-15-6-3-4-7-16(15)21/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3,(H,23,29)(H,25,28)(H3,22,24,26)/b10-9+/t17-/m0/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide has a molecular weight of 497.39 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 66742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).